LMucko/crystallography-open-database huggingface dataset:
Synthesis and crystal structure of novel CaRMnSnO6(R = La, Pr, Nd, Sm‒Dy) double perovskites
Abakumov, Artem M.; Rossell, Marta D.; Seryakov, Sergey A.; Rozova, Marina G.; Markina, Maria M.; Van Tendeloo, Gustaaf; Antipov, Evgeny V.; Journal of Materials Chemistry 15 (2005) 4899–; doi:10.1039/b510242a

data_7203838
_publ_section_title
;
 Synthesis and crystal structure of novel CaRMnSnO6(R = La, Pr, Nd,
 Sm--Dy) double perovskites
;
_journal_issue                   46
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4899
_journal_paper_doi               10.1039/b510242a
_journal_volume                  15
_journal_year                    2005
_chemical_formula_sum            'Ca Mn O6 Sm Sn'
_chemical_formula_weight         460.1
_chemical_name_systematic        ' ?'
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_audit_creation_method           'Jana2000 Version : 25/06/2004'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   5.7186
_cell_length_b                   7.8408
_cell_length_c                   5.4918
_cell_volume                     246.244
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.5406
_exptl_absorpt_coefficient_mu    20081.801
_exptl_absorpt_process_details   '(Jana2000; Petricek and Dusek, 2000)'
_exptl_crystal_density_diffrn    6.2031
_exptl_crystal_F_000             410
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        99.987
_pd_meas_2theta_range_min        18.007
_pd_meas_number_of_points        4100
_pd_proc_2theta_range_inc        0.02
_pd_proc_2theta_range_max        99.987
_pd_proc_2theta_range_min        18.007
_pd_proc_ls_background_function  '12 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0099
_pd_proc_ls_prof_wR_expected     0.0140
_pd_proc_ls_prof_wR_factor       0.0126
_refine_ls_extinction_method     none
_refine_ls_number_parameters     34
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.0061
_refine_ls_shift/su_mean         0.0011
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0119
_refine_ls_wR_factor_ref         0.0123
_cod_data_source_file            b510242a.txt
_cod_data_source_block           (I)c
_cod_original_cell_volume        246.2444
_cod_original_sg_symbol_Hall     '-P -2zac;-2xn'
_cod_original_formula_sum        'Ca1 Mn1 O6 Sm1 Sn1'
_cod_database_code               7203838
The structural and stereogenic properties of pentaerythritoxy-bridged cyclotriphosphazene derivatives: spiro-spiro, spiro-ansa and ansa-ansa isomers.
Coles, Simon J.; Davies, David B.; Eaton, Robert J.; Hursthouse, Michael B.; Kiliç, Adem; Shaw, Robert A.; Uslu, Aylin; Dalton transactions (Cambridge, England : 2003)  (2006) 1302–1312; doi:10.1039/b512854d

data_7006690
_publ_section_title
;
 The structural and stereogenic properties of pentaerythritoxy-bridged
 cyclotriphosphazene derivatives: spiro-spiro, spiro-ansa and ansa-ansa
 isomers.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1302
_journal_page_last               1312
_journal_paper_doi               10.1039/b512854d
_journal_year                    2006
_chemical_formula_sum            'C29 H28 Cl4 N6 O4 P6'
_chemical_formula_weight         852.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'manually at CCDC'
_cell_angle_alpha                90
_cell_angle_beta                 94.89(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.170(3)
_cell_length_b                   7.6868(15)
_cell_length_c                   34.575(7)
_cell_volume                     3752.3(13)
_diffrn_ambient_temperature      120
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo k alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            11151
_diffrn_reflns_theta_max         27.5
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.405
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6085
_refine_ls_R_factor_gt           0.0491
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                6085
_reflns_number_total             11151
_reflns_observed_criterion       F2>2sigma(F2)
_cod_data_source_file            b512854d.txt
_cod_data_source_block           2b
_cod_original_cell_volume        3752.2
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        C29H28Cl4N6O4P6
_cod_database_code               7006690
The competition between acetate and pyrazolate in the formation of polynuclear Zn(II) coordination complexes.
Cingolani, Augusto; Galli, Simona; Masciocchi, Norberto; Pandolfo, Luciano; Pettinari, Claudio; Sironi, Angelo; Dalton transactions (Cambridge, England : 2003)  (2006) 2479–2486; doi:10.1039/b515630k

data_7006932
_publ_section_title
;
 The competition between acetate and pyrazolate in the formation of
 polynuclear Zn(II) coordination complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2479
_journal_page_last               2486
_journal_paper_doi               10.1039/b515630k
_journal_year                    2006
_chemical_formula_moiety         ' C5 H6 N2 O2 Zn'
_chemical_formula_sum            'C5 H6 N2 O2 Zn'
_chemical_formula_weight         191.50
_chemical_name_common            'catena mu-pyrazolato mu-acetato zinc(ii)'
_chemical_name_systematic
;
catena mu-pyrazolato mu-acetato zinc(ii)
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           TOPAS
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.63122(39)
_cell_length_b                   15.23971(48)
_cell_length_c                   6.47958(19)
_cell_measurement_temperature    298
_cell_volume                     1346.04(7)
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'TOPAS (Coelho, 2003)'
_computing_publication_material  'enCifer (Allen et al., 2004)'
_computing_structure_refinement  'TOPAS (Coelho, 2003)'
_computing_structure_solution    'TOPAS (Coelho, 2003)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'diffracted, graphite 002'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            775
_exptl_absorpt_coefficient_mu    4.59
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             768.0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.68
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_shift/su_max          0.005
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b515630k.txt
_cod_data_source_block           Compound_4
_cod_original_cell_volume        1346.041(69)
_cod_original_formula_sum        ' C5 H6 N2 O2 Zn'
_cod_database_code               7006932
Proton sponge phosphines: electrospray-active ligands.
Farrer, Nicola J.; McDonald, Robert; McIndoe, J. Scott; Dalton transactions (Cambridge, England : 2003)  (2006) 4570–4579; doi:10.1039/b609561e

data_7007713
_publ_section_title
;
 Proton sponge phosphines: electrospray-active ligands.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4570
_journal_page_last               4579
_journal_paper_doi               10.1039/b609561e
_journal_year                    2006
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 104.2580(11)
_cell_angle_gamma                90.00
_cell_length_a                   10.5700(9)
_cell_length_b                   15.0412(13)
_cell_length_c                   17.6505(16)
_cell_volume                     2719.7(4)
_cod_data_source_file            b609561e.txt
_cod_data_source_block           vic0535
_cod_original_cell_volume        2719.73
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7007713
Temperature dependence of proton transfer in 4-chlorobenzoic acid
Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman; New Journal of Chemistry 30 (2006) 979–; doi:10.1039/b601123c

data_7052256
_publ_section_title
;
 Temperature dependence of proton transfer in 4-chlorobenzoic acid
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              979
_journal_paper_doi               10.1039/b601123c
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C7 H5 Cl O2'
_chemical_formula_sum            'C7 H5 Cl O2'
_chemical_formula_weight         156.56
_chemical_melting_point          512
_chemical_name_common            '4-Chlorobenzoic acid'
_chemical_name_systematic
;
4-Chlorobenzoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                87.46(5)
_cell_angle_beta                 100.50(4)
_cell_angle_gamma                92.94(4)
_cell_formula_units_Z            2
_cell_length_a                   14.368(9)
_cell_length_b                   6.132(4)
_cell_length_c                   3.778(2)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    298(1)
_cell_volume                     326.6(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      298(1)
_diffrn_measurement_device_type  'SXD time-of-flight Laue diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-4.8
_diffrn_reflns_number            1619
_diffrn_source
'ISIS spallation source, Rutherford Appleton Laboratory'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       needle
_exptl_crystal_preparation       'recrystallised from ethanol solution'
_exptl_crystal_size_max          2.25
_exptl_crystal_size_mid          1.75
_exptl_crystal_size_min          1
_refine_ls_goodness_of_fit_ref   3.92
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     135
_refine_ls_number_reflns         799
_refine_ls_R_factor_all          0.088
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_all         0.063
_reflns_d_resolution_high        0.333
_reflns_d_resolution_low         4.728
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              -12
_reflns_limit_l_max              6
_reflns_limit_l_min              -11
_cod_data_source_file            b601123c.txt
_cod_data_source_block           neutron_CLB298K
_cod_original_cell_volume        326.7(3)
_cod_database_code               7052256
Temperature dependence of proton transfer in 4-chlorobenzoic acid
Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman; New Journal of Chemistry 30 (2006) 979–; doi:10.1039/b601123c

data_7052257
_publ_section_title
;
 Temperature dependence of proton transfer in 4-chlorobenzoic acid
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              979
_journal_paper_doi               10.1039/b601123c
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C7 H5 Cl O2'
_chemical_formula_sum            'C7 H5 Cl O2'
_chemical_formula_weight         156.56
_chemical_melting_point          512
_chemical_name_common            '4-Chlorobenzoic acid'
_chemical_name_systematic
;
4-Chlorobenzoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                87.68(3)
_cell_angle_beta                 100.32(3)
_cell_angle_gamma                93.00(3)
_cell_formula_units_Z            2
_cell_length_a                   14.210(6)
_cell_length_b                   6.072(2)
_cell_length_c                   3.747(1)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    100(1)
_cell_volume                     317.48(19)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      100(1)
_diffrn_measurement_device_type  'SXD time-of-flight Laue diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-4.8
_diffrn_reflns_number            3198
_diffrn_source
'ISIS spallation source, Rutherford Appleton Laboratory'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       needle
_exptl_crystal_preparation       'recrystallised from ethanol solution'
_exptl_crystal_size_max          2.25
_exptl_crystal_size_mid          1.75
_exptl_crystal_size_min          1
_refine_ls_goodness_of_fit_ref   3.12
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1804
_refine_ls_R_factor_all          0.083
_refine_ls_shift/su_max          0.02
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_all         0.064
_reflns_d_resolution_high        0.305
_reflns_d_resolution_low         4.685
_reflns_limit_h_max              36
_reflns_limit_h_min              0
_reflns_limit_k_max              13
_reflns_limit_k_min              -13
_reflns_limit_l_max              8
_reflns_limit_l_min              -9
_cod_data_source_file            b601123c.txt
_cod_data_source_block           neutron_CLB100K
_cod_database_code               7052257
Temperature dependence of proton transfer in 4-chlorobenzoic acid
Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman; New Journal of Chemistry 30 (2006) 979–; doi:10.1039/b601123c

data_7052258
_publ_section_title
;
 Temperature dependence of proton transfer in 4-chlorobenzoic acid
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              979
_journal_paper_doi               10.1039/b601123c
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C7 H5 Cl O2'
_chemical_formula_sum            'C7 H5 Cl O2'
_chemical_formula_weight         156.56
_chemical_melting_point          512
_chemical_name_common            '4-Chlorobenzoic acid'
_chemical_name_systematic
;
4-Chlorobenzoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                87.91(4)
_cell_angle_beta                 100.22(3)
_cell_angle_gamma                92.97(3)
_cell_formula_units_Z            2
_cell_length_a                   14.220(6)
_cell_length_b                   6.087(2)
_cell_length_c                   3.766(1)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    133(1)
_cell_volume                     320.25(19)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      133(1)
_diffrn_measurement_device_type  'SXD time-of-flight Laue diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-4.8
_diffrn_reflns_number            1990
_diffrn_source
'ISIS spallation source, Rutherford Appleton Laboratory'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_description       needle
_exptl_crystal_preparation       'recrystallised from ethanol solution'
_exptl_crystal_size_max          2.25
_exptl_crystal_size_mid          1.75
_exptl_crystal_size_min          1
_refine_ls_goodness_of_fit_ref   2.58
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     135
_refine_ls_number_reflns         1102
_refine_ls_R_factor_all          0.078
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_all         0.060
_reflns_d_resolution_high        0.399
_reflns_d_resolution_low         5.669
_reflns_limit_h_max              25
_reflns_limit_h_min              0
_reflns_limit_k_max              14
_reflns_limit_k_min              -11
_reflns_limit_l_max              9
_reflns_limit_l_min              -7
_cod_data_source_file            b601123c.txt
_cod_data_source_block           neutron_CLB133K
_cod_database_code               7052258
Temperature dependence of proton transfer in 4-chlorobenzoic acid
Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman; New Journal of Chemistry 30 (2006) 979–; doi:10.1039/b601123c

data_7052259
_publ_section_title
;
 Temperature dependence of proton transfer in 4-chlorobenzoic acid
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              979
_journal_paper_doi               10.1039/b601123c
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C7 H5 Cl O2'
_chemical_formula_sum            'C7 H5 Cl O2'
_chemical_formula_weight         156.56
_chemical_melting_point          512
_chemical_name_common            '4-Chlorobenzoic acid'
_chemical_name_systematic
;
4-Chlorobenzoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                88.31(4)
_cell_angle_beta                 100.19(4)
_cell_angle_gamma                93.03(3)
_cell_formula_units_Z            2
_cell_length_a                   14.209(7)
_cell_length_b                   6.120(2)
_cell_length_c                   3.794(1)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    200(1)
_cell_volume                     324.2(2)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      200(1)
_diffrn_measurement_device_type  'SXD time-of-flight Laue diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-4.8
_diffrn_reflns_number            1413
_diffrn_source
'ISIS spallation source, Rutherford Appleton Laboratory'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_description       needle
_exptl_crystal_preparation       'recrystallised from ethanol solution'
_exptl_crystal_size_max          2.25
_exptl_crystal_size_mid          1.75
_exptl_crystal_size_min          1
_refine_ls_goodness_of_fit_ref   2.42
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     135
_refine_ls_number_reflns         761
_refine_ls_R_factor_all          0.077
_refine_ls_shift/su_max          0.05
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_all         0.054
_reflns_d_resolution_high        0.527
_reflns_d_resolution_low         5.700
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              10
_reflns_limit_k_min              -10
_reflns_limit_l_max              6
_reflns_limit_l_min              -6
_cod_data_source_file            b601123c.txt
_cod_data_source_block           neutron_CLB200K
_cod_database_code               7052259
Temperature dependence of proton transfer in 4-chlorobenzoic acid
Wilson, Chick C.; Xu, Xuelian; Florence, Alastair J.; Shankland, Norman; New Journal of Chemistry 30 (2006) 979–; doi:10.1039/b601123c

data_7052260
_publ_section_title
;
 Temperature dependence of proton transfer in 4-chlorobenzoic acid
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              979
_journal_paper_doi               10.1039/b601123c
_journal_volume                  30
_journal_year                    2006
_chemical_formula_moiety         'C7 H5 Cl O2'
_chemical_formula_sum            'C7 H5 Cl O2'
_chemical_formula_weight         156.56
_chemical_melting_point          512
_chemical_name_common            '4-Chlorobenzoic acid'
_chemical_name_systematic
;
4-Chlorobenzoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                88.53(4)
_cell_angle_beta                 100.11(4)
_cell_angle_gamma                93.18(3)
_cell_formula_units_Z            2
_cell_length_a                   14.272(8)
_cell_length_b                   6.141(3)
_cell_length_c                   3.813(2)
_cell_measurement_reflns_used    100
_cell_measurement_temperature    250(1)
_cell_volume                     328.4(3)
_computing_structure_refinement  GSAS
_diffrn_ambient_temperature      250(1)
_diffrn_measurement_device_type  'SXD time-of-flight Laue diffractometer'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           neutron
_diffrn_radiation_wavelength     0.48-4.8
_diffrn_reflns_number            1178
_diffrn_source
'ISIS spallation source, Rutherford Appleton Laboratory'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       needle
_exptl_crystal_preparation       'recrystallised from ethanol solution'
_exptl_crystal_size_max          2.25
_exptl_crystal_size_mid          1.75
_exptl_crystal_size_min          1
_refine_ls_goodness_of_fit_ref   2.84
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     135
_refine_ls_number_reflns         671
_refine_ls_R_factor_all          0.086
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_refine_ls_wR_factor_all         0.061
_reflns_d_resolution_high        0.417
_reflns_d_resolution_low         5.728
_reflns_limit_h_max              23
_reflns_limit_h_min              0
_reflns_limit_k_max              9
_reflns_limit_k_min              -10
_reflns_limit_l_max              6
_reflns_limit_l_min              -9
_cod_data_source_file            b601123c.txt
_cod_data_source_block           neutron_CLB250K
_cod_original_cell_volume        328.5(3)
_cod_database_code               7052260