LMucko/crystallography-open-database huggingface dataset:
Transformation processes in LaAlO3: neutron diffraction, dielectric, thermal, optical and Raman studies
Hayward, S.A.; Morrison, F.D.; Redfern, S.A.T.; Salje, E.K.H.; Scott, J.F.; Knight, K.S.; Tarantino, S.; Glazer, A.M.; Shuvaeva, V.; Daniel, P.; Zhang, M.; Carpenter, M.A.; Physical Review B 72 (2005) –; doi:

data_1508503
_publ_section_title
;
 Transformation processes in LaAlO3: neutron diffraction, dielectric,
 thermal, optical and Raman studies
;
_journal_issue                   5
_journal_name_full               'Physical Review B'
_journal_volume                  72
_journal_year                    2005
_chemical_formula_structural     'La (Al O3)'
_chemical_formula_sum            'Al La O3'
_chemical_name_systematic        'Lanthanum Aluminate'
_space_group_IT_number           167
_symmetry_Int_Tables_number      167
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   5.38641(16)
_cell_length_b                   5.38641(16)
_cell_length_c                   13.1907(6)
_cell_volume                     331.43(2)
_journal_article_reference       054110
_journal_pages_number            17
_cod_data_source_file            LaAlO3_R-3cH_DC234.cif
_cod_data_source_block           chateigner_1508502
_cod_original_cell_volume        331.43
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_original_formula_sum        'Al1 La1 O3'
_cod_database_code               1508503
Crystal structures of calcium hemicarboaluminate and carbonated calcium hemicarboaluminate from synchrotron powder diffraction data
Runčevski, Tomče; Dinnebier, Robert E.; Magdysyuk, Oxana V.; Pöllmann, Herbert; Acta Crystallographica Section B 68 (2012) 493–500; doi:10.1107/S010876811203042X

data_2105251
_publ_section_title
;
 Crystal structures of calcium hemicarboaluminate and carbonated calcium
 hemicarboaluminate from synchrotron powder diffraction data
;
_journal_coeditor_code           EB5017
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              493
_journal_page_last               500
_journal_paper_doi               10.1107/S010876811203042X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_structural     'Ca2 Al1 (O H)6 (C O3)0.4 02'
_chemical_formula_sum            'C0.4 Al Ca2 O9.2'
_chemical_formula_weight         259.14
_chemical_name_common            'Carbonated calcium hemicarboaluminate'
_chemical_name_systematic
'Tetracalcium dialuminium dodecahydroxide hemicarbonate hydroxide n-hydrate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   5.75340(10)
_cell_length_b                   5.75340(10)
_cell_length_c                   46.3890(10)
_cell_measurement_temperature    347.15
_cell_volume                     1329.83(4)
_diffrn_ambient_temperature      347.15
_diffrn_measurement_device_type  'Synchrotron Diamond I11 (Great Britain)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.8264(3)
_exptl_absorpt_coefficient_mu    2.129
_exptl_crystal_density_diffrn    1.942
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             774.0
_pd_block_diffractogram_id       cHc347K
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.02971
_pd_proc_ls_prof_wR_expected     0.00784
_pd_proc_ls_prof_wR_factor       0.04961
_refine_ls_goodness_of_fit_all   6.330
_refine_ls_hydrogen_treatment    undef
_cod_data_source_file            eb5017.cif
_cod_data_source_block           cHc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (5
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (34 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1329.84(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2105251
_cod_database_fobs_code          2105251
Crystal structures of calcium hemicarboaluminate and carbonated calcium hemicarboaluminate from synchrotron powder diffraction data
Runčevski, Tomče; Dinnebier, Robert E.; Magdysyuk, Oxana V.; Pöllmann, Herbert; Acta Crystallographica Section B 68 (2012) 493–500; doi:10.1107/S010876811203042X

data_2105252
_publ_section_title
;
 Crystal structures of calcium hemicarboaluminate and carbonated calcium
 hemicarboaluminate from synchrotron powder diffraction data
;
_journal_coeditor_code           EB5017
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              493
_journal_page_last               500
_journal_paper_doi               10.1107/S010876811203042X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_structural     'Ca2 Al1 (O H)6 OH (C O3)0.25 O2'
_chemical_formula_sum            'C0.25 Al Ca2 O9.25'
_chemical_formula_weight         258.13
_chemical_name_common            'Calcium hemicarboaluminate'
_chemical_name_systematic
'Tetracalcium dialuminium dodecahydroxide hemicarbonate hydroxide n-hydrate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   5.77570(10)
_cell_length_b                   5.77570(10)
_cell_length_c                   48.812(2)
_cell_measurement_temperature    297.15
_cell_volume                     1410.15(7)
_diffrn_ambient_temperature      297.15
_diffrn_measurement_device_type  'Synchrotron Diamond I11 (Great Britain)'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.8264(3)
_exptl_absorpt_coefficient_mu    2.008
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             771.0
_pd_block_diffractogram_id       HccHc297K
_pd_char_colour                  white
_pd_proc_ls_prof_R_factor        0.02869
_pd_proc_ls_prof_wR_expected     0.00773
_pd_proc_ls_prof_wR_factor       0.04043
_refine_ls_goodness_of_fit_all   5.233
_refine_ls_hydrogen_treatment    undef
_cod_data_source_file            eb5017.cif
_cod_data_source_block           Hc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26 (8
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26 (20 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1410.14(7)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               2105252
_cod_database_fobs_code          2105252
Methyl Group-Induced Helicity in 1,4-Dimethylbenzo[c]phenanthrene and Its Metabolites: Synthesis, Physical, and Biological Properties
Mahesh K. Lakshman; Panna L. Kole; Surendrakumar Chaturvedi; Joseph H. Saugier; Herman J. C. Yeh; Jenny P. Glusker; H. L. Carrell; Amy K. Katz; Carol E. Afshar; Won-Mohaiza Dashwood; Gary Kenniston; William M. Baird; Journal of the American Chemical Society 122 (2000) 12629–12636; doi:10.1021/ja002072w

data_4116270
_publ_section_title
;
 Methyl Group-Induced Helicity in 1,4-Dimethylbenzo[c]phenanthrene and Its
 Metabolites: Synthesis, Physical, and Biological Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12629
_journal_page_last               12636
_journal_paper_doi               10.1021/ja002072w
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C18 H12'
_chemical_formula_weight         229.3
_chemical_name_systematic        benzo[c]phenanthrene
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_method           PARSET
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.451(4)
_cell_length_b                   13.884(1)
_cell_length_c                   5.800(1)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      10.1
_cell_volume                     1163.7(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.317
_refine_ls_goodness_of_fit_obs   2.333
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1241
_refine_ls_R_factor_all          0.067
_refine_ls_R_factor_obs          0.048
_refine_ls_R_Fsqd_factor         0.072
_refine_ls_shift/esd_max         0.003
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_all         0.073
_refine_ls_wR_factor_obs         0.072
_cod_data_source_file            ja002072w_1.cif
_cod_data_source_block           bph97
_cod_original_cell_volume        1163.70
_cod_database_code               4116270
Methyl Group-Induced Helicity in 1,4-Dimethylbenzo[c]phenanthrene and Its Metabolites: Synthesis, Physical, and Biological Properties
Mahesh K. Lakshman; Panna L. Kole; Surendrakumar Chaturvedi; Joseph H. Saugier; Herman J. C. Yeh; Jenny P. Glusker; H. L. Carrell; Amy K. Katz; Carol E. Afshar; Won-Mohaiza Dashwood; Gary Kenniston; William M. Baird; Journal of the American Chemical Society 122 (2000) 12629–12636; doi:10.1021/ja002072w

data_4116271
_publ_section_title
;
 Methyl Group-Induced Helicity in 1,4-Dimethylbenzo[c]phenanthrene and Its
 Metabolites: Synthesis, Physical, and Biological Properties
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12629
_journal_page_last               12636
_journal_paper_doi               10.1021/ja002072w
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C20 H16'
_chemical_formula_weight         256.3
_chemical_name_systematic        1,4-dimethylbenzo[c]phenanthrene
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_audit_creation_method           PARSET
_cell_angle_alpha                90.00
_cell_angle_beta                 103.47(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.812(3)
_cell_length_b                   8.266(2)
_cell_length_c                   9.497(8)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120
_cell_measurement_theta_max      18.8
_cell_measurement_theta_min      10.1
_cell_volume                     672.7(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.556
_refine_ls_goodness_of_fit_obs   2.577
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1752
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_obs          0.060
_refine_ls_R_Fsqd_factor         0.094
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_wR_factor_all         0.127
_refine_ls_wR_factor_obs         0.126
_cod_data_source_file            ja002072w_2.cif
_cod_data_source_block           dimebcph
_cod_original_cell_volume        672.73
_cod_database_code               4116271
Tunable Molecular Distortion in a Nickel Complex Coupled to a Reversible Phase Transition in the Crystalline State
Larry R. Falvello; Michael A. Hitchman; Fernando Palacio; Isabel Pascual; Arthur J. Schultz; Horst Stratemeier; Milagros Tomás; Esteban P. Urriolabeitia; Dianna M. Young; Journal of the American Chemical Society 121 (1999) 2808–2819; doi:10.1021/ja983247t

data_4116349
_publ_section_title
;
 Tunable Molecular Distortion in a Nickel Complex Coupled to a Reversible
 Phase Transition in the Crystalline State
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2808
_journal_page_last               2819
_journal_paper_doi               10.1021/ja983247t
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C6 H16 N10 Ni O6'
_chemical_formula_weight         383.00
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           EDT
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0323(15)
_cell_length_b                   7.2266(12)
_cell_length_c                   15.661(6)
_cell_measurement_temperature    13(3)
_cell_volume                     1361.8(6)
_computing_data_collection       SCD
_computing_data_reduction        ANVRED,INTEGRATE
_computing_molecular_graphics    'SHELXTL Rel. 5.05/VMS (Siemens)'
_computing_publication_material  EDT
_computing_structure_refinement  'GSAS (Larson and Von Dreele)'
_computing_structure_solution    'From known coordinates'
_diffrn_ambient_temperature      13(3)
_diffrn_measurement_device_type
; 
 Single Crystal Diffractometer
 Time-of-flight instrument using multiple wavelengths
;
_diffrn_measurement_method       'three-dimensional histograms'
_diffrn_radiation_probe          neutron
_diffrn_radiation_source
;
 Intense Pulsed Neutron Source
 Argonne National Laboratory
;
_diffrn_radiation_type           neutron
_diffrn_reflns_number            1164
_exptl_crystal_colour            purple
_exptl_crystal_description       'large block'
_refine_ls_extinction_coef       8.267E-06(3.763E-07)
_refine_ls_extinction_method     'Type I'
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_reflns         1164
_refine_ls_R_factor_gt           0.069
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
    sigmaFoSq = SigmaFoSq + (0.002*FoSq)^2
    Wght = (2*Fo/sigmaFoSq)**2
    Weights are scaled by Min(Fo/Fc,Fc/Fo)**4
;
_refine_ls_wR_factor_gt          0.045
_reflns_threshold_expression     >3sigma(F**2)
_cod_data_source_file            ja983247t_9.cif
_cod_data_source_block           5
_cod_database_code               4116349
Structure and thermal expansion of sulfuric acid octahydrate
Maynard-Casely, Helen E.; Brand, Helen E. A.; Wallwork, Kia S.; Journal of Applied Crystallography 45 (2012) 1198–1207; doi:10.1107/S0021889812037752

data_2300373
_publ_section_title
;
 Structure and thermal expansion of sulfuric acid octahydrate
;
_journal_coeditor_code           DB5104
_journal_issue                   6
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              1198
_journal_page_last               1207
_journal_paper_doi               10.1107/S0021889812037752
_journal_volume                  45
_journal_year                    2012
_chemical_formula_structural     H2SO4.8H2O
_chemical_formula_sum            'H18 O12 S'
_chemical_formula_weight         242.07
_chemical_melting_point          210
_chemical_name_common            Sulfuric_acid_octahydrate
_space_group_IT_number           5
_symmetry_space_group_name_Hall  'I 2y'
_symmetry_space_group_name_H-M   'I 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 125.0428(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.44247(11)
_cell_length_b                   7.4450(1)
_cell_length_c                   26.1168(3)
_cell_measurement_temperature    80
_cell_volume                     1184.78(3)
_computing_cell_refinement       Topas4.1
_computing_structure_refinement  Topas4.1
_computing_structure_solution    FOX1.19
_diffrn_detector_type            MYTHEN_II
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.989536
_pd_block_diffractogram_id       80K_25vol_h2so4_solution
_pd_char_colour                  clear
_pd_instr_location               ' Australian Synchrotron'
_pd_meas_2theta_range_inc        0.002
_pd_meas_2theta_range_max        82.168
_pd_meas_2theta_range_min        2.188
_pd_meas_number_of_points        20380
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.002
_pd_proc_2theta_range_max        82.168
_pd_proc_2theta_range_min        2.188
_pd_proc_ls_profile_function     TCHZ
_pd_proc_ls_prof_wR_expected     1.085
_pd_proc_ls_prof_wR_factor       9.811
_pd_proc_wavelength              0.989536
_pd_spec_mounting                ' borosilicate capiliary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   9.113
_refine_ls_number_constraints    7
_refine_ls_number_parameters     40
_refine_ls_R_I_factor            7.462
_cod_data_source_file            db5104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      I2
_cod_database_code               2300373
Experimental dynamic electron densities of multipole models at different temperatures
Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander; Acta Crystallographica Section A 68 (2012) 568–581; doi:10.1107/S0108767312029005

data_2310003
_publ_section_title
;
 Experimental dynamic electron densities of multipole models at different
 temperatures
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              568
_journal_page_last               581
_journal_paper_doi               10.1107/S0108767312029005
_journal_volume                  68
_journal_year                    2012
_chemical_formula_analytical     'C3 H7 N O3'
_chemical_formula_moiety         'C3 H7 N O3'
_chemical_formula_sum            'C3 H7 N O3'
_chemical_formula_weight         105.10
_chemical_melting_point          235
_chemical_name_common            D,L-Serine
_chemical_name_systematic        '(+-) 2-Amino-3-hydroxypropionic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '06-Feb-02 T11:08:33-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 106.87(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7764(10)
_cell_length_b                   9.1947(9)
_cell_length_c                   4.7788(5)
_cell_volume                     453.13(9)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      20
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.138
_exptl_crystal_F_000             224.0
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         4288
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.025
_refine_ls_R_factor_gt           0.018
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.02
_reflns_number_gt                4288
_reflns_number_total             5136
_reflns_threshold_expression     'F > 4\s F'
_cod_data_source_file            kx5007.cif
_cod_data_source_block           ser20K
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               2310003
Experimental dynamic electron densities of multipole models at different temperatures
Mondal, Swastik; Prathapa, Siriyara Jagannatha; van Smaalen, Sander; Acta Crystallographica Section A 68 (2012) 568–581; doi:10.1107/S0108767312029005

data_2310004
_publ_section_title
;
 Experimental dynamic electron densities of multipole models at different
 temperatures
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section A'
_journal_page_first              568
_journal_page_last               581
_journal_paper_doi               10.1107/S0108767312029005
_journal_volume                  68
_journal_year                    2012
_chemical_formula_analytical     'C3 H7 N O3'
_chemical_formula_moiety         'C3 H7 N O3'
_chemical_formula_sum            'C3 H7 N O3'
_chemical_formula_weight         105.10
_chemical_melting_point          235
_chemical_name_common            D,L-Serine
_chemical_name_systematic        '(+-) 2-Amino-3-hydroxypropionic acid'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             '06-Feb-02 T17:12:36-00:00'
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 106.76(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7621(10)
_cell_length_b                   9.1771(9)
_cell_length_c                   4.7883(5)
_cell_volume                     452.83(9)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.138
_exptl_crystal_F_000             224.0
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.21
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.13
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         4101
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.033
_refine_ls_R_factor_gt           0.021
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
        calc w1 = 1/[s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.022
_reflns_number_gt                4101
_reflns_number_total             5146
_reflns_threshold_expression     'F > 4\s F'
_cod_data_source_file            kx5007.cif
_cod_data_source_block           ser100K
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               2310004