LMucko/crystallography-open-database huggingface dataset:
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020953
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C34 H37 Br O Se6'
_chemical_formula_weight         1015.31
_chemical_name_common            10(5)lambda_brom-anisol
_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                111.4060(10)
_cell_angle_beta                 105.5460(10)
_cell_angle_gamma                98.7280(10)
_cell_formula_units_Z            2
_cell_length_a                   10.03110(10)
_cell_length_b                   14.38470(10)
_cell_length_c                   14.4305(2)
_cell_measurement_temperature    200(2)
_cell_volume                     1793.93(3)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.880
_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               4020953
Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted Butadiyne Units: Synthesis and Supramolecular Organization
Daniel B. Werz; Rolf Gleiter; Frank Rominger; Journal of Organic Chemistry 69 (2004) 2945–2952; doi:10.1021/jo035882+

data_4020954
_publ_section_title
;
 Cyclic Tetra- and Hexaynes Containing 1,4-Donor-Substituted
 Butadiyne Units: Synthesis and Supramolecular Organization
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2945
_journal_page_last               2952
_journal_paper_doi               10.1021/jo035882+
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C36 H42 Se6'
_chemical_formula_weight         948.46
_chemical_name_common            10(5)mu_mesitylene
_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                111.7340(10)
_cell_angle_beta                 101.556(2)
_cell_angle_gamma                100.5830(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6500(2)
_cell_length_b                   14.8090(3)
_cell_length_c                   14.92440(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1861.49(6)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.692
_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               4020954
Silvestrol and Episilvestrol, Potential Anticancer Rocaglate Derivatives from Aglaia silvestris
Bang Yeon Hwang; Bao-Ning Su; Heebyung Chai; Qiuwen Mi; Leonardus B. S. Kardono; Johar J. Afriastini; Soedarsono Riswan; Bernard D. Santarsiero; Andrew D. Mesecar; Robert Wild; Craig R. Fairchild; Gregory D. Vite; William C. Rose; Norman R. Farnsworth; Geoffrey A. Cordell; John M. Pezzuto; Steven M. Swanson; A. Douglas Kinghorn; Journal of Organic Chemistry 69 (2004) 3350–3358; doi:10.1021/jo040120f

data_4020955
_publ_section_title
;
 Silvestrol and Episilvestrol, Potential Anticancer Rocaglate
 Derivatives from Aglaia silvestris
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3350
_journal_page_last               3358
_journal_paper_doi               10.1021/jo040120f
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C30 H50 O3'
_chemical_formula_weight         458.70
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.682(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.1676(4)
_cell_length_b                   10.8642(5)
_cell_length_c                   15.1032(8)
_cell_measurement_temperature    150(2)
_cell_volume                     1324.82(11)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.150
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020955
Silvestrol and Episilvestrol, Potential Anticancer Rocaglate Derivatives from Aglaia silvestris
Bang Yeon Hwang; Bao-Ning Su; Heebyung Chai; Qiuwen Mi; Leonardus B. S. Kardono; Johar J. Afriastini; Soedarsono Riswan; Bernard D. Santarsiero; Andrew D. Mesecar; Robert Wild; Craig R. Fairchild; Gregory D. Vite; William C. Rose; Norman R. Farnsworth; Geoffrey A. Cordell; John M. Pezzuto; Steven M. Swanson; A. Douglas Kinghorn; Journal of Organic Chemistry 69 (2004) 3350–3358; doi:10.1021/jo040120f

data_4020956
_publ_section_title
;
 Silvestrol and Episilvestrol, Potential Anticancer Rocaglate
 Derivatives from Aglaia silvestris
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3350
_journal_page_last               3358
_journal_paper_doi               10.1021/jo040120f
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C48 H44 Br2 O15'
_chemical_formula_sum            'C48 H44 Br2 O15'
_chemical_formula_weight         1020.65
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 111.3770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7406(5)
_cell_length_b                   14.9259(5)
_cell_length_c                   17.8418(7)
_cell_measurement_temperature    150(2)
_cell_volume                     4399.4(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.541
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4020956
Synthesis and Conformational Evaluation of p-tert-Butylthiacalix[4]arene-crowns
Fijs W. B. van Leeuwen; Hans Beijleveld; Huub Kooijman; Anthony L. Spek; Willem Verboom; David N. Reinhoudt; Journal of Organic Chemistry 69 (2004) 3928–3936; doi:10.1021/jo0401220

data_4020957
_publ_section_title
;
 Synthesis and Conformational Evaluation of
 p-tert-Butylthiacalix[4]arene-crowns
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3928
_journal_page_last               3936
_journal_paper_doi               10.1021/jo0401220
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C50 H66 O7 S4'
_chemical_formula_sum            'C50 H66 O7 S4'
_chemical_formula_weight         907.31
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.704(2)
_cell_length_b                   12.6928(10)
_cell_length_c                   14.2236(10)
_cell_measurement_temperature    150
_cell_volume                     5182.1(7)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.163
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4020957
Synthesis and Conformational Evaluation of p-tert-Butylthiacalix[4]arene-crowns
Fijs W. B. van Leeuwen; Hans Beijleveld; Huub Kooijman; Anthony L. Spek; Willem Verboom; David N. Reinhoudt; Journal of Organic Chemistry 69 (2004) 3928–3936; doi:10.1021/jo0401220

data_4020958
_publ_section_title
;
 Synthesis and Conformational Evaluation of
 p-tert-Butylthiacalix[4]arene-crowns
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3928
_journal_page_last               3936
_journal_paper_doi               10.1021/jo0401220
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C62 H74 O7 S4'
_chemical_formula_sum            'C62 H74 O7 S4'
_chemical_formula_weight         1059.49
_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
_cell_angle_beta                 96.322(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.327(2)
_cell_length_b                   15.272(2)
_cell_length_c                   27.561(4)
_cell_measurement_temperature    150
_cell_volume                     6412.1(15)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.097
_refine_diff_density_rms         0.081
_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               4020958
Synthesis and Conformational Evaluation of p-tert-Butylthiacalix[4]arene-crowns
Fijs W. B. van Leeuwen; Hans Beijleveld; Huub Kooijman; Anthony L. Spek; Willem Verboom; David N. Reinhoudt; Journal of Organic Chemistry 69 (2004) 3928–3936; doi:10.1021/jo0401220

data_4020959
_publ_section_title
;
 Synthesis and Conformational Evaluation of
 p-tert-Butylthiacalix[4]arene-crowns
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3928
_journal_page_last               3936
_journal_paper_doi               10.1021/jo0401220
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C56 H74 O11 S4'
_chemical_formula_sum            'C56 H74 O11 S4'
_chemical_formula_weight         1051.43
_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
_cell_angle_beta                 93.712(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.260(5)
_cell_length_b                   14.164(3)
_cell_length_c                   29.4749(10)
_cell_measurement_temperature    150
_cell_volume                     16773(4)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    0.833
_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               4020959
Synthesis and Conformational Evaluation of p-tert-Butylthiacalix[4]arene-crowns
Fijs W. B. van Leeuwen; Hans Beijleveld; Huub Kooijman; Anthony L. Spek; Willem Verboom; David N. Reinhoudt; Journal of Organic Chemistry 69 (2004) 3928–3936; doi:10.1021/jo0401220

data_4020960
_publ_section_title
;
 Synthesis and Conformational Evaluation of
 p-tert-Butylthiacalix[4]arene-crowns
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3928
_journal_page_last               3936
_journal_paper_doi               10.1021/jo0401220
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C52 H70 O8 S4'
_chemical_formula_sum            'C52 H70 O8 S4'
_chemical_formula_weight         951.36
_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
_cell_angle_beta                 103.12(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.2781(10)
_cell_length_b                   12.2052(15)
_cell_length_c                   28.622(2)
_cell_measurement_temperature    150
_cell_volume                     5197.9(9)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.216
_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               4020960
Synthesis and Conformational Evaluation of p-tert-Butylthiacalix[4]arene-crowns
Fijs W. B. van Leeuwen; Hans Beijleveld; Huub Kooijman; Anthony L. Spek; Willem Verboom; David N. Reinhoudt; Journal of Organic Chemistry 69 (2004) 3928–3936; doi:10.1021/jo0401220

data_4020961
_publ_section_title
;
 Synthesis and Conformational Evaluation of
 p-tert-Butylthiacalix[4]arene-crowns
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3928
_journal_page_last               3936
_journal_paper_doi               10.1021/jo0401220
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C62 H74 O7 S4'
_chemical_formula_sum            'C62 H74 O7 S4'
_chemical_formula_weight         1059.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.229(16)
_cell_angle_beta                 91.131(14)
_cell_angle_gamma                99.872(10)
_cell_formula_units_Z            4
_cell_length_a                   13.986(2)
_cell_length_b                   14.416(2)
_cell_length_c                   33.061(6)
_cell_measurement_temperature    150
_cell_volume                     6559.8(18)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.073
_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               4020961
Synthesis and Conformational Evaluation of p-tert-Butylthiacalix[4]arene-crowns
Fijs W. B. van Leeuwen; Hans Beijleveld; Huub Kooijman; Anthony L. Spek; Willem Verboom; David N. Reinhoudt; Journal of Organic Chemistry 69 (2004) 3928–3936; doi:10.1021/jo0401220

data_4020962
_publ_section_title
;
 Synthesis and Conformational Evaluation of
 p-tert-Butylthiacalix[4]arene-crowns
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3928
_journal_page_last               3936
_journal_paper_doi               10.1021/jo0401220
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C50 H66 O8 S4'
_chemical_formula_sum            'C50 H66 O8 S4'
_chemical_formula_weight         923.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                77.239(15)
_cell_angle_beta                 88.394(12)
_cell_angle_gamma                86.938(12)
_cell_formula_units_Z            4
_cell_length_a                   13.7693(10)
_cell_length_b                   18.219(2)
_cell_length_c                   20.773(2)
_cell_measurement_temperature    150
_cell_volume                     5074.5(9)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.209
_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               4020962
Rapid Stereoselective Access to Key Pumiliotoxin Precursors from a Common Intermediate
Gavin O'Mahony; Mark Nieuwenhuyzen; Paul Armstrong; Paul J. Stevenson; Journal of Organic Chemistry 69 (2004) 3968–3971; doi:10.1021/jo0497205

data_4020963
_publ_section_title
;
 Rapid Stereoselective Access to Key Pumiliotoxin Precursors
 from a Common Intermediate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3968
_journal_page_last               3971
_journal_paper_doi               10.1021/jo0497205
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C9 H17 N O2'
_chemical_formula_weight         171.24
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.650(3)
_cell_length_b                   8.493(3)
_cell_length_c                   14.207(5)
_cell_measurement_temperature    153(2)
_cell_volume                     923.1(6)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.232
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4020963
Rapid Stereoselective Access to Key Pumiliotoxin Precursors from a Common Intermediate
Gavin O'Mahony; Mark Nieuwenhuyzen; Paul Armstrong; Paul J. Stevenson; Journal of Organic Chemistry 69 (2004) 3968–3971; doi:10.1021/jo0497205

data_4020964
_publ_section_title
;
 Rapid Stereoselective Access to Key Pumiliotoxin Precursors
 from a Common Intermediate
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3968
_journal_page_last               3971
_journal_paper_doi               10.1021/jo0497205
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C9 H13 N O2'
_chemical_formula_weight         167.20
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.4740(15)
_cell_length_b                   13.389(3)
_cell_length_c                   19.734(5)
_cell_measurement_temperature    153(2)
_cell_volume                     1710.6(7)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.299
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               4020964
Endo-Selective Quenching of Hexahydropyrrolo[2,3-b]indole-Based N-Acyliminium Ions
Rosa L. Meza-León; David Crich; Sylvain Bernès; Leticia Quintero; Journal of Organic Chemistry 69 (2004) 3976–3978; doi:10.1021/jo049757p

data_4020965
_publ_section_title
;
 Endo-Selective Quenching of Hexahydropyrrolo[2,3-b]indole-Based
 N-Acyliminium Ions
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              3976
_journal_page_last               3978
_journal_paper_doi               10.1021/jo049757p
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C25 H24 N2 O4 S Se'
_chemical_formula_sum            'C25 H24 N2 O4 S Se'
_chemical_formula_weight         527.48
_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                 92.905(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.886(2)
_cell_length_b                   9.2676(16)
_cell_length_c                   27.997(3)
_cell_measurement_temperature    300(2)
_cell_volume                     4893.9(12)
_diffrn_ambient_temperature      300(2)
_exptl_crystal_density_diffrn    1.432
_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               4020965