LMucko/crystallography-open-database huggingface dataset:
A general stereoselective method for the synthesis of cyclopropanecarboxylates. A new version of the homologous Horner‒Wadsworth‒Emmons reaction
Krawczyk, Henryk; Wąsek, Katarzyna; Kędzia, Jacek; Wojciechowski, Jakub; Wolf, Wojciech M.; Organic & Biomolecular Chemistry 6 (2008) 308–318; doi:10.1039/b712145h

data_7150798
_publ_section_title
;
 A general stereoselective method for the synthesis of
 cyclopropanecarboxylates. A new version of the homologous
 Horner--Wadsworth--Emmons reaction
;
_journal_issue                   2
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              308
_journal_page_last               318
_journal_paper_doi               10.1039/b712145h
_journal_volume                  6
_journal_year                    2008
_chemical_compound_source
;
Homologous Wittig-type reaction of
alpha-phosphonoalkanoate
anion with epoxide
;
_chemical_formula_moiety         'C12H13O2 C12H24N'
_chemical_formula_sum            'C24 H37 N O2'
_chemical_formula_weight         371.55
_chemical_melting_point          '442-442 K'
_chemical_name_systematic
;
Dicyclohexylammoinum (1S*,2R*)-1-Benzyl-2-methyl-
cyclopropanecarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                64.1640(10)
_cell_angle_beta                 86.1950(10)
_cell_angle_gamma                73.5780(10)
_cell_formula_units_Z            2
_cell_length_a                   10.28170(10)
_cell_length_b                   10.60270(10)
_cell_length_c                   11.7395(2)
_cell_volume                     1102.46(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       prism
_exptl_crystal_preparation
;
slow evaporation from the 1:1 mixture of methanol and
ethyl acetate
;
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0480
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1401
_cod_data_source_file            b712145h.txt
_cod_data_source_block           I
_cod_original_cell_volume        1102.46(2)
_cod_original_formula_sum        C24H37NO2
_cod_database_code               7150798
Accurate charge density of α-glycine by the maximum entropy method
Netzel, Jeanette; Hofmann, Andreas; van Smaalen, Sander; CrystEngComm 10 (2008) 335–; doi:10.1039/b711064b

data_7201582
_publ_section_title
;
 Accurate charge density of \a-glycine by the maximum entropy method
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              335
_journal_paper_doi               10.1039/b711064b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C2 H5 N O2'
_chemical_formula_weight         75.1
_chemical_name_common            \a-Glycine
_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'
_cell_angle_alpha                90
_cell_angle_beta                 111.99
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.0866
_cell_length_b                   11.7731
_cell_length_c                   5.4595
_cell_volume                     303.157
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_ambient_temperature      23
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.6442
_exptl_crystal_F_000             160
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.33
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method     'anisotropic type I'
_refine_ls_goodness_of_fit_gt    2.02
_refine_ls_goodness_of_fit_ref   1.96
_refine_ls_number_parameters     52
_refine_ls_number_reflns         3822
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0525
_refine_ls_wR_factor_ref         0.0535
_reflns_number_gt                3483
_reflns_number_total             3822
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            b711064b.txt
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' according
to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        303.1571
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C2 H5 N1 O2'
_cod_database_code               7201582
Delamination, synthesis, crystal structure and thermal properties of the layered metal-organic compound Zn(C12H14O4)
Nielsen, Renie Birkedal; Kongshaug, Kjell Ove; Fjellvåg, Helmer; Journal of Materials Chemistry 18 (2008) 1002–; doi:10.1039/b712479a

data_7201667
_publ_section_title
;
 Delamination, synthesis, crystal structure and thermal properties of
 the layered metal-organic compound Zn(C12H14O4)
;
_journal_issue                   9
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1002
_journal_paper_doi               10.1039/b712479a
_journal_volume                  18
_journal_year                    2008
_chemical_formula_sum            'C12 H14 O4 Zn'
_chemical_formula_weight         287.62
_chemical_name_common            Zn+1,3-adamantandicarboxylsyre
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0
_cell_angle_beta                 92.4813(7)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   7.81357(9)
_cell_length_b                   20.39273(27)
_cell_length_c                   6.84900(8)
_cell_measurement_temperature    300
_cell_volume                     1090.30(2)
_pd_block_id
2007-08-14T22:49|ZNC12H14O4_phase1|nie_Birkedal_Nielsen||
_pd_phase_name                   Zn+1,3-adamantandicarboxylsyre
_cod_data_source_file            b712479a.txt
_cod_data_source_block           ZNC12H14O4_phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 2.4.1 from 2010-06-29 (84
times).

'_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 2.4.1 from 2010-06-29 (76 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1090.295(25)
_cod_database_code               7201667
A catemer-to-dimer structural transformation in cyheptamide
Florence, A. J.; Shankland, K.; Gelbrich, T.; Hursthouse, M. B.; Shankland, N.; Johnston, A.; Fernandes, P.; Leech, C. K.; CrystEngComm 10 (2008) 26–; doi:10.1039/b712547j

data_7201674
_publ_section_title
;
 A catemer-to-dimer structural transformation in cyheptamide
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              26
_journal_paper_doi               10.1039/b712547j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C16 H15 N O'
_chemical_formula_weight         237.29
_chemical_name_common
10,11-Dihydro-5H-dibenzo(a,d)cycloheptene-5-carboxamide
_chemical_name_systematic
;
10,11-Dihydro-5H-dibenzo[a,d]cycloheptene-5-carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                84.2178(13)
_cell_angle_beta                 88.4073(14)
_cell_angle_gamma                83.6001(13)
_cell_formula_units_Z            8
_cell_length_a                   5.6491(1)
_cell_length_b                   19.5639(4)
_cell_length_c                   22.0741(5)
_cell_volume                     2411.72(9)
_diffrn_ambient_temperature      100
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3071
_exptl_crystal_preparation
;
Cyheptamide form I was sourced from Sigma-Aldrich and the transformation, form I
to form II, identified as a DSC endotherm with T(onset) = 446.5 K. The
transformation was emulated in a rotating 0.7 mm borosilicate glass capillary,
mounted on Bruker AXS D8 Advance diffractometer, by heating to 458 K. The
sample of form II was then cooled to 100 K and held at that temperature for the
duration of the XRPD data collection.
;
_pd_proc_ls_prof_R_factor        0.042
_pd_proc_ls_prof_wR_expected     0.011
_pd_proc_ls_prof_wR_factor       0.046
_refine_ls_goodness_of_fit_all   2.05
_cod_data_source_file            b712547j.txt
_cod_data_source_block           cyheptamide_form_II_triclinic_powder_structure
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201674
The crystal structure of a metastable polymorph of para-azoxyanisole
Janbon, Sophie; Davey, Roger J.; Shankland, Kenneth; CrystEngComm 10 (2008) 279–; doi:10.1039/b715934j

data_7201785
_publ_section_title
;
 The crystal structure of a metastable polymorph of para-azoxyanisole
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              279
_journal_paper_doi               10.1039/b715934j
_journal_volume                  10
_journal_year                    2008
_chemical_name_common            'p-azoxyanisole form II'
_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                 105.550(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.9227(11)
_cell_length_b                   4.41484(7)
_cell_length_c                   10.3539(3)
_cell_volume                     657.16(5)
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
;
A spherical harmonics-based preferred orientation correction
(J\"arvinen, 1993) was applied with Topas during the Rietveld refinement.
;
_pd_proc_ls_profile_function
;
Fundamental parameters with axial divergence correction.
;
_pd_proc_ls_prof_R_factor        0.0460
_pd_proc_ls_prof_wR_expected     0.0234
_pd_proc_ls_prof_wR_factor       0.0681
_refine_ls_matrix_type           sparse
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b715934j.txt
_cod_data_source_block           PAA-II
_cod_original_cell_volume        657.16(6)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               7201785
Investigation of the factors favouring solid state [2 + 2] cycloaddition reactions; the [2 + 2] cycloaddition reaction of coumarin-3-carboxylic acid
Mahon, Mary F.; Raithby, Paul R.; Sparkes, Hazel A.; CrystEngComm 10 (2008) 573–; doi:10.1039/b715941b

data_7201788
_publ_section_title
;
 Investigation of the factors favouring solid state [2 + 2]
 cycloaddition reactions; the [2 + 2] cycloaddition reaction of
 coumarin-3-carboxylic acid
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              573
_journal_paper_doi               10.1039/b715941b
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C20 H12 O8'
_chemical_formula_sum            'C20 H12 O8'
_chemical_formula_weight         380.31
_chemical_name_systematic        ?
_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'
_cell_angle_alpha                90
_cell_angle_beta                 112.8586(20)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3948(4)
_cell_length_b                   5.97016(19)
_cell_length_c                   12.4931(5)
_cell_measurement_temperature    300
_cell_volume                     783.15(5)
_computing_data_collection       'Bruker D8 Advance'
_computing_publication_material  'Encifer (CCDC)'
_computing_structure_refinement  'GSAS (Larson et al. 1994)'
_computing_structure_solution    'Dash (David et al. 1998)'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'scintillation counter'
_diffrn_measurement_method       'Debye Scherrer'
_diffrn_radiation_monochromator  Ge
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_absorpt_correction_type   none
_refine_ls_goodness_of_fit_all   0.48
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         240
_refine_ls_number_restraints     44
_refine_ls_shift/esd_max         0.01
_refine_ls_shift/esd_mean        0.00
_cod_data_source_file            b715941b.txt
_cod_data_source_block           1b_powder
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 2.4.1 from 2010-06-29 (38
times).

'_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 2.4.1 from 2010-06-29 (56 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        783.14453
_cod_database_code               7201788
Two-dimensional similarity between forms I and II of cytenamide, a carbamazepine analogue
Florence, A. J.; Bedford, C. T.; Fabbiani, F. P. A.; Shankland, K.; Gelbrich, T.; Hursthouse, M. B.; Shankland, N.; Johnston, A.; Fernandes, P.; CrystEngComm 10 (2008) 811–; doi:10.1039/b719717a

data_7201924
_publ_section_title
;
 Two-dimensional similarity between forms I and II of cytenamide, a
 carbamazepine analogue
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              811
_journal_paper_doi               10.1039/b719717a
_journal_volume                  10
_journal_year                    2008
_chemical_compound_source
;
5H-Dibenzo[a,d]cyclohepten-5-one (Sigma-Aldrich) was converted by sodium
borohydride reduction in methanol into 5H-dibenzo[a,d]cycloheptenyl-5-ol. This
alcohol was converted by literature methods sequentially into the corresponding
5-chloro compound, the 5-cyano compound and the corresponding amide, 5H-
dibenzo[a,d]cycloheptene-5-carboxamide (cytenamide).
;
_chemical_formula_moiety         'C16 H13 N1 O1'
_chemical_formula_sum            'C16 H13 N O'
_chemical_formula_weight         235.27
_chemical_name_common            'Cytenamide form II'
_chemical_name_systematic
;
5H-Dibenzo[a,d]cycloheptene-5-carboxamide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.918(2)
_cell_angle_beta                 86.164(2)
_cell_angle_gamma                84.482(2)
_cell_formula_units_Z            8
_cell_length_a                   5.8100(2)
_cell_length_b                   19.6315(5)
_cell_length_c                   21.7087(6)
_cell_measurement_temperature    293
_cell_volume                     2453.85(13)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker AXS D8 Discover TXS X-ray powder diffractometer
;
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_description       'Polycrystalline powder'
_exptl_crystal_preparation
;
A sample of form I cytenamide (obtained by recrystallisation from chloroform)
was heated to a maximum temperature of 498 K in a rotating 0.7 mm borosilicate
glass capillary, mounted on Bruker AXS D8 Discover TXS X-ray powder
diffractometer, thereby transforming it to form II. The sample of form II
cytenamide was then cooled to room temperature and held there for the duration
of the data collection. The precise transformation temperature was not
determined from this experiment.
;
_pd_proc_ls_prof_R_factor        0.034
_pd_proc_ls_prof_wR_expected     0.013
_pd_proc_ls_prof_wR_factor       0.040
_refine_ls_goodness_of_fit_all   3.08
_cod_data_source_file            b719717a.txt
_cod_data_source_block           cytenamide_form_II_triclinic_powder_structure
_cod_original_cell_volume        2453.82(13)
_cod_original_formula_sum        'C16 H13 N1 O1'
_cod_database_code               7201924
Structural origins of the differing grain conductivity values in BaZr0.9Y0.1O2.95 and indication of novel approach to counter defect association
Azad, Abul K.; Savaniu, Cristian; Tao, Shanwen; Duval, Sophie; Holtappels, Peter; Ibberson, Richard M.; Irvine, John T. S.; Journal of Materials Chemistry 18 (2008) 3414–; doi:10.1039/b806190d

data_7202178
_publ_section_title
;
 Structural origins of the differing grain conductivity values in
 BaZr0.9Y0.1O2.95 and indication of novel approach to counter defect
 association
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3414
_journal_paper_doi               10.1039/b806190d
_journal_volume                  18
_journal_year                    2008
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   4.20533(4)
_cell_length_b                   4.20533
_cell_length_c                   4.20533
_cell_measurement_temperature    295
_cell_volume                     74.3704(7)
_computing_structure_refinement  GSAS
_exptl_crystal_density_diffrn    6.093
_exptl_crystal_F_000             118.4
_pd_block_id                     2008-04-17T18:20|BCY1500_phase1|bzy1500||
_pd_phase_name                   Nuclear
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_matrix_type           full
_refine_ls_number_parameters     6
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.01
_refine_ls_shift/su_mean         0.00
_cod_data_source_file            b806190d.txt
_cod_data_source_block           BCY1500_overall
_cod_original_cell_volume        74.3700(20)
_cod_database_code               7202178
Structural origins of the differing grain conductivity values in BaZr0.9Y0.1O2.95 and indication of novel approach to counter defect association
Azad, Abul K.; Savaniu, Cristian; Tao, Shanwen; Duval, Sophie; Holtappels, Peter; Ibberson, Richard M.; Irvine, John T. S.; Journal of Materials Chemistry 18 (2008) 3414–; doi:10.1039/b806190d

data_7202179
_publ_section_title
;
 Structural origins of the differing grain conductivity values in
 BaZr0.9Y0.1O2.95 and indication of novel approach to counter defect
 association
;
_journal_issue                   29
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              3414
_journal_paper_doi               10.1039/b806190d
_journal_volume                  18
_journal_year                    2008
_chemical_formula_sum            'Ba O2.68 Y0.1 Zr0.9'
_chemical_formula_weight         271.19
_chemical_name_systematic        ' ?'
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            1
_cell_length_a                   4.199430(14)
_cell_length_b                   4.19943
_cell_length_c                   4.19943
_cell_measurement_temperature    295
_cell_volume                     74.0578(2)
_computing_structure_refinement  GSAS
_pd_block_id                     2008-04-17T18:45|BZY1720SF_phase1|azad||
_pd_phase_name                   Nuclear
_refine_ls_goodness_of_fit_all   1.26
_refine_ls_matrix_type           full
_refine_ls_number_parameters     4
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.20
_refine_ls_shift/su_mean         0.10
_cod_data_source_file            b806190d.txt
_cod_data_source_block           BZY1720SF_overall
_cod_depositor_comments
;
The following automatic conversions were performed:
'_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 2.4.1 from 2010-06-29 (510
times).

'_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 2.4.1 from 2010-06-29 (70 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        74.0580(10)
_cod_original_formula_sum        'Ba O2.68 Y0.10 Zr0.90'
_cod_database_code               7202179
Packing similarity in polymorphs of sulfathiazole
Gelbrich, Thomas; Hughes, David S.; Hursthouse, Michael B.; Threlfall, Terence L.; CrystEngComm 10 (2008) 1328–; doi:10.1039/b807898j

data_7202240
_publ_section_title
;
 Packing similarity in polymorphs of sulfathiazole
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              1328
_journal_paper_doi               10.1039/b807898j
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C9 H9 N3 O2 S2'
_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'
_audit_creation_date             2000-01-11
_audit_creation_method           CSD-ConQuest-V1
_cell_angle_alpha                90
_cell_angle_beta                 91.21(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.399(2)
_cell_length_b                   15.132(3)
_cell_length_c                   14.280(3)
_cell_volume                     2246.6(8)
_cod_data_source_file            b807898j.txt
_cod_data_source_block           SUTHAZ05_form_II_CSD
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7202240