LMucko/crystallography-open-database huggingface dataset:
Synthesis and structure of a calcium polyphosphate with a unique criss-cross arrangement of helical phosphate chains
; Chemistry of Materials  (2005) –; doi:10.1021/cm0512878

data_4000623
_publ_section_title
;
Synthesis and structure of a calcium polyphosphate
with a unique criss-cross arrangement of helical phosphate chains
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0512878
_journal_year                    2005
_chemical_formula_sum            'C61 H85 O P4 Pt2'
_chemical_formula_weight         1348.35
_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                94.124(4)
_cell_angle_beta                 92.615(4)
_cell_angle_gamma                101.141(4)
_cell_formula_units_Z            2
_cell_length_a                   10.769(3)
_cell_length_b                   13.454(3)
_cell_length_c                   21.964(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3108.6(13)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.441
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4000623
Structural and electrical investigation of oxide ion and proton conducting titanium cuspidines
Martín-Sedeño, M. C.; Marrero-López, D.; Losilla, E. R.; León-Reina, L.; Bruque, S.; Núñez, P.; Aranda, M. A. G.; Chemistry of Materials 17 (2005) 5989–5998; doi:10.1021/cm051117v

data_4000624
_publ_section_title
;
 Structural and electrical investigation of oxide ion and proton conducting
 titanium cuspidines
;
_journal_coden_ASTM              CMATEX
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5989
_journal_page_last               5998
_journal_paper_doi               10.1021/cm051117v
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'La2 O5 Ti'
_chemical_formula_weight         405.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2c 2n'
_space_group_name_H-M_alt        'P n a m'
_audit_author_name               'Aranda, M. A. G.'
_audit_creation_date             2005-05-05T17:23
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-05-05T17:23  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   11.00922(19)
_cell_length_b                   11.40631(19)
_cell_length_c                   3.94327(6)
_cell_volume                     495.175(21)
_computing_structure_refinement  GSAS
_pd_block_id
2005-05-05T17:23|La4(Ti2O8)O2_RT_phase1|M.A.G.Aranda||
_pd_phase_name                   La2TiO5
_pd_proc_ls_prof_R_factor        0.0403
_pd_proc_ls_prof_wR_factor       0.0560
_refine_ls_goodness_of_fit_all   2.17
_refine_ls_matrix_type           full
_refine_ls_number_parameters     80
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.03
_refine_ls_shift/su_mean         0.00
_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 2.4.1 from 2010-06-29 (64 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4000624
Structural and electrical investigation of oxide ion and proton conducting titanium cuspidines
Martín-Sedeño, M. C.; Marrero-López, D.; Losilla, E. R.; León-Reina, L.; Bruque, S.; Núñez, P.; Aranda, M. A. G.; Chemistry of Materials 17 (2005) 5989–5998; doi:10.1021/cm051117v

data_4000625
_publ_section_title
;
 Structural and electrical investigation of oxide ion and proton conducting
 titanium cuspidines
;
_journal_coden_ASTM              CMATEX
_journal_issue                   24
_journal_name_full               'Chemistry of Materials'
_journal_page_first              5989
_journal_page_last               5998
_journal_paper_doi               10.1021/cm051117v
_journal_volume                  17
_journal_year                    2005
_chemical_formula_sum            'Ga0.25 La O2.39 Ti0.25'
_chemical_formula_weight         206.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_audit_author_name               'Aranda, M. A. G.'
_audit_creation_date             2005-05-05T18:07
_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_update_record
' 2005-05-05T18:07  Initial CIF as created by GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 109.689(4)
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   7.96293(15)
_cell_length_b                   11.09998(23)
_cell_length_c                   11.8294(4)
_cell_volume                     984.45(5)
_computing_structure_refinement  GSAS
_pd_block_id
2005-05-05T18:07|La4(Ga10Ti10O75)O2_RT_phase1|M.A.G.Aranda||
_pd_phase_name
'from C:/Rietveld/Mcarmen/Serie_La2TiO5/La4Ga1Ti1O9.5/TI1P21N.EXP'
_pd_proc_ls_prof_R_factor        0.0277
_pd_proc_ls_prof_wR_factor       0.0395
_refine_ls_goodness_of_fit_all   3.02
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.01
_cod_data_source_file            cm051117vrom20050526_040813.cif
_cod_data_source_block           La4(Ga10Ti10O75)O2_RT_phase_1
_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 2.4.1 from 2010-06-29 (168 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'Ga La2 Ti O5'
_cod_database_code               4000625
; Chemistry of Materials  (2005) –; doi:10.1021/cm051137x

data_4000627
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051137x
_journal_year                    2005
_chemical_formula_sum            'C38 H0 F6 I6 N5 O4 Pr S2'
_chemical_formula_weight         1670.86
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.5452(7)
_cell_length_b                   14.5452(7)
_cell_length_c                   28.524(2)
_cell_measurement_temperature    173(2)
_cell_volume                     6034.6(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.839
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      'P ? ?'
_cod_database_code               4000627
; Chemistry of Materials  (2005) –; doi:10.1021/cm051137x

data_4000628
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051137x
_journal_year                    2005
_chemical_formula_sum            'C38 H80 F6 I6 N5 O4 Pr S2'
_chemical_formula_weight         1751.50
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.648(2)
_cell_length_b                   14.648(2)
_cell_length_c                   28.469(5)
_cell_measurement_temperature    173(2)
_cell_volume                     6108.4(16)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.905
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_sg_symbol_H-M      'P ? ?'
_cod_database_code               4000628
; Chemistry of Materials  (2005) –; doi:10.1021/cm051137x

data_4000629
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051137x
_journal_year                    2005
_chemical_formula_sum            'C26 H40 F30 N7 O20 Pr S10'
_chemical_formula_weight         1802.16
_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                94.440(9)
_cell_angle_beta                 102.632(8)
_cell_angle_gamma                105.792(8)
_cell_formula_units_Z            2
_cell_length_a                   12.3204(12)
_cell_length_b                   12.4261(14)
_cell_length_c                   22.640(2)
_cell_measurement_temperature    173(2)
_cell_volume                     3219.8(6)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.859
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4000629
Yuji Ohashi; Kenji Sakurai; Ng, Seik Weng; Chemistry of Materials  (2005) –; doi:10.1021/cm051145d

data_4000630
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051145d
_journal_year                    2005
_chemical_formula_sum            'C24 H18 N6 O5'
_chemical_formula_weight         470.44
_chemical_name_common
'azoxy dimer of 2-(2',4'-dinitrobenzyl)pyridine'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                86.3850(10)
_cell_angle_beta                 80.176(2)
_cell_angle_gamma                61.4850(10)
_cell_formula_units_Z            1
_cell_length_a                   7.2765(2)
_cell_length_b                   7.56730(10)
_cell_length_c                   11.2579(3)
_cell_measurement_temperature    78(2)
_cell_volume                     536.59(2)
_diffrn_ambient_temperature      78(2)
_exptl_crystal_density_diffrn    1.456
_cod_depositor_comments
;
 Adding the _space_group_crystal_system data item.

 Antanas Vaitkus,
 2017-07-07
;
_cod_original_sg_symbol_H-M      triclinic
_cod_database_code               4000630
Yuji Ohashi; Kenji Sakurai; Ng, Seik Weng; Chemistry of Materials  (2005) –; doi:10.1021/cm051145d

data_4000631
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051145d
_journal_year                    2005
_chemical_formula_moiety         'C12 H9 N3 O2.50'
_chemical_formula_sum            'C24 H18 N6 O5'
_chemical_formula_weight         470.44
_chemical_name_common
'azoxy dimer of 2-(2',4'-dinitrobenzyl)pyridine'
_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                90.00
_cell_angle_beta                 92.623(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9484(5)
_cell_length_b                   4.1968(2)
_cell_length_c                   25.6637(13)
_cell_measurement_temperature    78(2)
_cell_volume                     1070.37(9)
_diffrn_ambient_temperature      78(2)
_exptl_crystal_density_diffrn    1.460
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/n'
_cod_database_code               4000631
; Chemistry of Materials  (2005) –; doi:

data_4000632
_journal_name_full               'Chemistry of Materials'
_journal_year                    2005
_chemical_formula_sum            'Ho Ni0.6 Sb2'
_chemical_formula_weight         443.36
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2790(6)
_cell_length_b                   4.2790(6)
_cell_length_c                   9.2350(10)
_cell_measurement_temperature    298(2)
_cell_volume                     169.09(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    8.708
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ho Ni0.60 Sb2'
_cod_database_code               4000632
; Chemistry of Materials  (2005) –; doi:10.1021/cm051196a

data_4000633
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051196a
_journal_year                    2005
_chemical_formula_sum            'Gd Ni0.63 Sb2'
_chemical_formula_weight         437.74
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.3100(9)
_cell_length_b                   4.3100(9)
_cell_length_c                   9.3970(16)
_cell_measurement_temperature    298(2)
_cell_volume                     174.56(6)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    8.328
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4000633
; Chemistry of Materials  (2005) –; doi:10.1021/cm051196a

data_4000634
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051196a
_journal_year                    2005
_chemical_formula_sum            'Ni0.6 Sb2 Tb'
_chemical_formula_weight         437.35
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2910(7)
_cell_length_b                   4.2910(7)
_cell_length_c                   9.3220(14)
_cell_measurement_temperature    298(2)
_cell_volume                     171.64(5)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    8.462
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ni0.60 Sb2 Tb'
_cod_database_code               4000634
; Chemistry of Materials  (2005) –; doi:10.1021/cm051196a

data_4000635
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051196a
_journal_year                    2005
_chemical_formula_sum            'Dy Ni0.59 Sb2'
_chemical_formula_weight         440.64
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2840(5)
_cell_length_b                   4.2840(5)
_cell_length_c                   9.2660(12)
_cell_measurement_temperature    298(2)
_cell_volume                     170.06(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    8.605
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4000635
; Chemistry of Materials  (2005) –; doi:

data_4000636
_journal_name_full               'Chemistry of Materials'
_journal_year                    2005
_chemical_formula_sum            'Ho Ni0.6 Sb2'
_chemical_formula_weight         443.36
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.2790(6)
_cell_length_b                   4.2790(6)
_cell_length_c                   9.2350(10)
_cell_measurement_temperature    298(2)
_cell_volume                     169.09(4)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    8.708
_cod_duplicate_entry             4000632
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'Ho Ni0.60 Sb2'
_cod_database_code               4000636
; Chemistry of Materials  (2005) –; doi:10.1021/cm051196a

data_4000637
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm051196a
_journal_year                    2005
_chemical_formula_sum            'Er Ni0.53 Sb2'
_chemical_formula_weight         441.88
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.275(5)
_cell_length_b                   4.275(5)
_cell_length_c                   9.200(11)
_cell_measurement_temperature    298(2)
_cell_volume                     168.1(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    8.728
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4000637
; Chemistry of Materials  (2005) –; doi:10.1021/cm0512528

data_4000638
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0512528
_journal_year                    2005
_chemical_formula_sum            'C18 H22 F12 Mg N2 O4'
_chemical_formula_weight         582.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 110.074(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.241(4)
_cell_length_b                   10.358(3)
_cell_length_c                   18.104(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2508.4(11)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.543
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000638
; Chemistry of Materials  (2005) –; doi:10.1021/cm0512528

data_4000639
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0512528
_journal_year                    2005
_chemical_formula_sum            'C18 H22 F12 Mg N2 O4'
_chemical_formula_weight         582.69
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 90.479(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.985(2)
_cell_length_b                   13.6047(18)
_cell_length_c                   16.897(3)
_cell_measurement_temperature    153(2)
_cell_volume                     2525.1(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.533
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4000639
; Chemistry of Materials  (2005) –; doi:10.1021/cm0512528

data_4000640
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/cm0512528
_journal_year                    2005
_chemical_formula_sum            'C16 H18 F12 Mg N2 O4'
_chemical_formula_weight         554.63
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.225(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1241(14)
_cell_length_b                   14.6756(14)
_cell_length_c                   17.772(2)
_cell_measurement_temperature    153(2)
_cell_volume                     2325.7(5)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.584
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'C 2/c'
_cod_database_code               4000640