LMucko/crystallography-open-database huggingface dataset:
NMR-crystallographic study of two-dimensionally self-assembled cyclohexane-based low-molecular-mass organic compounds
Schmidt, Marko; Zehe, Christoph S.; Siegel, Renée; Heigl, Johannes U.; Steinlein, Christoph; Schmidt, Hans-Werner; Senker, Jürgen; CrystEngComm 15 (2013) 8784–; doi:10.1039/c3ce41158c

data_7211045
_publ_section_title
;
 NMR-crystallographic study of two-dimensionally self-assembled
 cyclohexane-based low-molecular-mass organic compounds
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8784
_journal_paper_doi               10.1039/c3ce41158c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H32 N4 O2'
_chemical_formula_weight         312.45
_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_date             2013-03-04
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 96.343(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   15.435(7)
_cell_length_b                   6.762(3)
_cell_length_c                   8.883(4)
_cell_measurement_temperature    293(2)
_cell_volume                     921.5(7)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE StadiP'
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.125
_cod_data_source_file            c3ce41158c_2.cif
_cod_data_source_block           Bisurea_final
_cod_original_cell_volume        921.4(12)
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7211045
NMR-crystallographic study of two-dimensionally self-assembled cyclohexane-based low-molecular-mass organic compounds
Schmidt, Marko; Zehe, Christoph S.; Siegel, Renée; Heigl, Johannes U.; Steinlein, Christoph; Schmidt, Hans-Werner; Senker, Jürgen; CrystEngComm 15 (2013) 8784–; doi:10.1039/c3ce41158c

data_7211046
_publ_section_title
;
 NMR-crystallographic study of two-dimensionally self-assembled
 cyclohexane-based low-molecular-mass organic compounds
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8784
_journal_paper_doi               10.1039/c3ce41158c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C18 H32 N4 O4'
_chemical_formula_weight         368.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2013-02-28
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                73.828(3)
_cell_angle_beta                 83.507(3)
_cell_angle_gamma                87.597(2)
_cell_formula_units_Z            1
_cell_length_a                   6.092(3)
_cell_length_b                   7.325(4)
_cell_length_c                   12.473(6)
_cell_measurement_temperature    293(2)
_cell_volume                     531.1(5)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE StadiP'
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.151
_cod_data_source_file            c3ce41158c_3.cif
_cod_data_source_block           Bisacylurea_final
_cod_original_cell_volume        531.1(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7211046
NMR-crystallographic study of two-dimensionally self-assembled cyclohexane-based low-molecular-mass organic compounds
Schmidt, Marko; Zehe, Christoph S.; Siegel, Renée; Heigl, Johannes U.; Steinlein, Christoph; Schmidt, Hans-Werner; Senker, Jürgen; CrystEngComm 15 (2013) 8784–; doi:10.1039/c3ce41158c

data_7211047
_publ_section_title
;
 NMR-crystallographic study of two-dimensionally self-assembled
 cyclohexane-based low-molecular-mass organic compounds
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8784
_journal_paper_doi               10.1039/c3ce41158c
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C16 H30 N2 O2'
_chemical_formula_weight         282.41
_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_date             2013-03-04
_audit_creation_method           'Materials Studio'
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.383(1)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.183(3)
_cell_length_b                   6.159(1)
_cell_length_c                   9.889(2)
_cell_measurement_temperature    293(2)
_cell_volume                     854.6(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'STOE StadiP'
_diffrn_radiation_type           CuK\a1
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_density_diffrn    1.097
_cod_data_source_file            c3ce41158c.cif
_cod_data_source_block           Bisamide_final
_cod_original_sg_symbol_H-M      P21/C
_cod_database_code               7211047
Dynamic random access memory devices based on bismuth sulfide nanoplates prepared from a single source precursor.
Liu, Gao-Yan; Xu, Ling-Yun; Zhou, Feng; Zhang, Yong; Li, Hua; Xu, Qing Feng; Lu, Jian Mei; Physical chemistry chemical physics : PCCP 15 (2013) 11554–11558; doi:10.1039/c3cp50700a

data_7211287
_publ_section_title
;
 Dynamic random access memory devices based on bismuth sulfide nanoplates
 prepared from a single source precursor.
;
_journal_issue                   27
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              11554
_journal_page_last               11558
_journal_paper_doi               10.1039/c3cp50700a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C39 H24 Bi N3 S6'
_chemical_formula_weight         935.950
_space_group_IT_number           14
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             12-05-31
_audit_creation_method
'Created with Diamond (www.crystalimpact.com)'
_audit_update_record             12-05-31
_cell_angle_alpha                90.000
_cell_angle_beta                 93.618(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   16.950(3)
_cell_length_b                   9.6195(15)
_cell_length_c                   20.795(3)
_cell_volume                     3383.9(9)
_refine_ls_R_factor_all          0.124
_cod_data_source_file            c3cp50700a.cif
_cod_data_source_block           shelxl
_cod_original_sg_symbol_Hall     -P_2yn
_cod_database_code               7211287
Preparation, Characterization and Complexation of 4,6-Dimethyl-1,3-bis{methyl[1-(2-hydroxyethyl)piperazyl]}benzene and 2,6-Di{methyl[1-(2-hydroxyethyl)piperazyl]}pyridine
Hietapelto, Vesa; Huuskonen, Juhani; Laitinen, Risto S.; Leppa-aho, Jaakko; Pursiainen, Jouni; Acta Chemica Scandinavica 53 (1999) 194–201; doi:

data_1518746
_publ_section_title
;
 Preparation, Characterization and Complexation of
 4,6-Dimethyl-1,3-bis{methyl[1-(2-hydroxyethyl)piperazyl]}benzene and
 2,6-Di{methyl[1-(2-hydroxyethyl)piperazyl]}pyridine
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              194
_journal_page_last               201
_journal_volume                  53
_journal_year                    1999
_chemical_formula_sum            'C19 H33 N5 O2'
_chemical_formula_weight         363.5
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 92.64(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.998(2)
_cell_length_b                   15.476(3)
_cell_length_c                   12.957(3)
_cell_volume                     2002.7(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.080
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_F_000             792
_refine_ls_number_parameters     237
_refine_ls_number_reflns         1042
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_gt          0.1079
_cod_data_source_file            Acta-Chem-Scand-1999-53-194-201.cif
_cod_data_source_block           C19H33N5O2
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1518746
Experimental and theoretical investigations on the polymorphism and metastability of BiPO4.
Achary, S. N.; Errandonea, D.; Muñoz, A; Rodríguez-Hernández, P; Manjón, F J; Krishna, P. S. R.; Patwe, S. J.; Grover, V.; Tyagi, A. K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14999–15015; doi:10.1039/c3dt51823j

data_7023718
_publ_section_title
;
 Experimental and theoretical investigations on the polymorphism and
 metastability of BiPO4.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14999
_journal_page_last               15015
_journal_paper_doi               10.1039/c3dt51823j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'Bi H1.34 O4.67 P'
_chemical_formula_weight         316.02
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_audit_creation_date             2012-07-26T08:58
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-26T08:58  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                120.0
_cell_formula_units_Z            3
_cell_length_a                   6.9793(5)
_cell_length_b                   6.9793
_cell_length_c                   6.4743(7)
_cell_volume                     273.12(4)
_pd_block_id                     BIPO4_300K-TRI|SNA|Dhruva
_pd_phase_name
'from F:/BiPO4/BiPO4-RT/ND/Trigonal/BiPO4-Trigonal-67986-ICSD.cel'
_cod_data_source_file            c3dt51823j.cif
_cod_data_source_block           BIPO4_300K_Trigonal_type
_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 (48
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 (95 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        273.114(26)
_cod_database_code               7023718
Experimental and theoretical investigations on the polymorphism and metastability of BiPO4.
Achary, S. N.; Errandonea, D.; Muñoz, A; Rodríguez-Hernández, P; Manjón, F J; Krishna, P. S. R.; Patwe, S. J.; Grover, V.; Tyagi, A. K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14999–15015; doi:10.1039/c3dt51823j

data_7023719
_publ_section_title
;
 Experimental and theoretical investigations on the polymorphism and
 metastability of BiPO4.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14999
_journal_page_last               15015
_journal_paper_doi               10.1039/c3dt51823j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'Bi O4 P'
_chemical_formula_weight         303.95
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2012-07-26T17:46
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-26T17:46  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 103.695(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   6.7561(4)
_cell_length_b                   6.9408(4)
_cell_length_c                   6.47637(33)
_cell_volume                     295.06(3)
_pd_block_id                     |BIPO4N_300K|SNA|Dhruva
_pd_phase_name
'from F:/BiPO4/BiPO4-RT/ND/MonaziteNEW/BiPO4-Monazite-67987-ICSD.ce'
_cod_data_source_file            c3dt51823j.cif
_cod_data_source_block           BIPO4_300K_Monazite_type
_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 (26
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 (37 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        295.06113
_cod_database_code               7023719
Experimental and theoretical investigations on the polymorphism and metastability of BiPO4.
Achary, S. N.; Errandonea, D.; Muñoz, A; Rodríguez-Hernández, P; Manjón, F J; Krishna, P. S. R.; Patwe, S. J.; Grover, V.; Tyagi, A. K.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 14999–15015; doi:10.1039/c3dt51823j

data_7023720
_publ_section_title
;
 Experimental and theoretical investigations on the polymorphism and
 metastability of BiPO4.
;
_journal_issue                   42
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14999
_journal_page_last               15015
_journal_paper_doi               10.1039/c3dt51823j
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'Bi O4 P'
_chemical_formula_weight         303.95
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_audit_creation_date             2012-07-14T22:02
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2012-07-14T22:02  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 96.303(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            2
_cell_length_a                   4.88074(21)
_cell_length_b                   7.06743(30)
_cell_length_c                   4.70228(20)
_cell_volume                     161.221(12)
_pd_phase_name
'from F:/BiPO4/BiPO4-RT/ND/HT/11/60522-BiPO4-SG-11.cif'
_cod_data_source_file            c3dt51823j.cif
_cod_data_source_block           BIPO4_300K_SbPO4_type
_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 (25
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 (26 times).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        161.221(10)
_cod_database_code               7023720
Synthesis, characterization, density functional theory calculations, and activity of a thione-containing NNN-bound zinc pincer complex based on a bis-triazole precursor
John R. Miecznikowski; Jerry P. Jasinski; Matthew A. Lynn; Swapan S. Jain; Elizabeth E. Butrick; Anne Elise R. Drozdoski; Kerry A. Archer; Jason T. Panarra; Inorganica Chimica Acta 394 (2013) 310–321; doi:10.1016/j.ica.2012.07.009

data_1512763
_publ_section_title
;
 Synthesis, characterization, density functional theory calculations, and
 activity of a thione-containing NNN-bound zinc pincer complex based on a
 bis-triazole precursor
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              310
_journal_page_last               321
_journal_paper_doi               10.1016/j.ica.2012.07.009
_journal_volume                  394
_journal_year                    2013
_chemical_formula_sum            'C17 H23 Cl2 N7 S2 Zn'
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 113.159(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3556(6)
_cell_length_b                   21.8575(10)
_cell_length_c                   10.3486(4)
_cell_volume                     2361.6(2)
_cod_data_source_file            ICA-2013-394-310-321.cif
_cod_data_source_block           ade7a
_cod_original_cell_volume        2361.59
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512763
Observation of quadrupole helix chirality and its domain structure in DyFe3(BO3)4
Tomoyasu Usui; Yoshikazu Tanaka; Hiroshi Nakajima; M. Taguchi; A. Chainani; M. Oura; S. Shin; Naoyuki Katayama; Hiroshi Sawa; Yusuke Wakabayashi; Tsuyoshi Kimura; To be published  () –; doi:

data_3000027
_publ_section_title
;

 Observation of quadrupole helix chirality and its domain structure in

 DyFe3(BO3)4

;
_journal_name_full               'To be published'
_chemical_formula_sum            'B4 Dy Fe3 O12'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_length_a                   9.5298(2)
_cell_length_b                   9.5298(2)
_cell_length_c                   7.5461(5)
_cell_measurement_temperature    293(2)
_cell_volume                     593.50(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.51898
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0581
_cod_database_code               3000027
_cod_hold_until_date             2014-04-19
Observation of quadrupole helix chirality and its domain structure in DyFe3(BO3)4
Tomoyasu Usui; Yoshikazu Tanaka; Hiroshi Nakajima; M. Taguchi; A. Chainani; M. Oura; S. Shin; Naoyuki Katayama; Hiroshi Sawa; Yusuke Wakabayashi; Tsuyoshi Kimura; To be published  () –; doi:

data_3000028
_publ_section_title
;

 Observation of quadrupole helix chirality and its domain structure in

 DyFe3(BO3)4

;
_journal_name_full               'To be published'
_chemical_formula_sum            'B4 Dy Fe3 O12'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_length_a                   9.5337(2)
_cell_length_b                   9.5337(2)
_cell_length_c                   7.5516(5)
_cell_measurement_temperature    293(2)
_cell_volume                     594.42(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.51898
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_R_factor_all          0.0203
_refine_ls_R_factor_gt           0.0192
_refine_ls_wR_factor_gt          0.0497
_refine_ls_wR_factor_ref         0.0502
_cod_database_code               3000028
_cod_hold_until_date             2014-04-19
Observation of quadrupole helix chirality and its domain structure in DyFe3(BO3)4
Tomoyasu Usui; Yoshikazu Tanaka; Hiroshi Nakajima; M. Taguchi; A. Chainani; M. Oura; S. Shin; Naoyuki Katayama; Hiroshi Sawa; Yusuke Wakabayashi; Tsuyoshi Kimura; To be published  () –; doi:

data_3000029
_publ_section_title
;

 Observation of quadrupole helix chirality and its domain structure in

 DyFe3(BO3)4

;
_journal_name_full               'To be published'
_chemical_formula_sum            'B4 Dy Fe3 O12'
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_length_a                   9.5266(2)
_cell_length_b                   9.5266(2)
_cell_length_c                   7.5471(5)
_cell_measurement_temperature    293(2)
_cell_volume                     593.18(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.51898
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_gt          0.0601
_refine_ls_wR_factor_ref         0.0611
_cod_database_code               3000029
_cod_hold_until_date             2014-04-19
Observation of quadrupole helix chirality and its domain structure in DyFe3(BO3)4
Tomoyasu Usui; Yoshikazu Tanaka; Hiroshi Nakajima; M. Taguchi; A. Chainani; M. Oura; S. Shin; Naoyuki Katayama; Hiroshi Sawa; Yusuke Wakabayashi; Tsuyoshi Kimura; To be published  () –; doi:

data_3000030
_publ_section_title
;

 Observation of quadrupole helix chirality and its domain structure in

 DyFe3(BO3)4

;
_journal_name_full               'To be published'
_chemical_formula_sum            'B4 Dy Fe3 O12'
_symmetry_space_group_name_Hall  'R 3 2"'
_symmetry_space_group_name_H-M   'R 3 2 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_length_a                   9.5425(2)
_cell_length_b                   9.5425(2)
_cell_length_c                   7.5594(5)
_cell_measurement_temperature    293(2)
_cell_volume                     596.13(4)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.51898
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_R_factor_all          0.0185
_refine_ls_R_factor_gt           0.0185
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0480
_cod_database_code               3000030
_cod_hold_until_date             2014-04-19