LMucko/crystallography-open-database huggingface dataset:
Mild and Selective Reduction of Imines: Formation of an Unsymmetrical Macrocycle
Amanda J. Gallant; Brian O. Patrick; Mark J. MacLachlan; Journal of Organic Chemistry 69 (2004) 8739–8744; doi:10.1021/jo049197u

data_4021187
_publ_section_title
;
 Mild and Selective Reduction of Imines:
 Formation of an Unsymmetrical Macrocycle
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8739
_journal_page_last               8744
_journal_paper_doi               10.1021/jo049197u
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C78 H104 N6 O13'
_chemical_formula_weight         1333.67
_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                 104.00(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.170(3)
_cell_length_b                   28.681(3)
_cell_length_c                   14.745(3)
_cell_measurement_temperature    173(2)
_cell_volume                     7456(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.188
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4021187
Challenging the Auxiliary Donor Effect on Molecular Hyperpolarizability in Thiophene-Containing Nonlinear Chromophores: X-ray Crystallographic and Optical Measurements on Two New Isomeric Chromophores
Christopher R. Moylan; Brian J. McNelis; Lawrence C. Nathan; Michael A. Marques; Eric L. Hermstad; Benjamin A. Brichler; Journal of Organic Chemistry 69 (2004) 8239–8243; doi:10.1021/jo049230c

data_4021188
_publ_section_title
;
 Challenging the Auxiliary Donor Effect on Molecular Hyperpolarizability
 in Thiophene-Containing Nonlinear Chromophores: X-ray Crystallographic
 and Optical Measurements on Two New Isomeric Chromophores
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8239
_journal_page_last               8243
_journal_paper_doi               10.1021/jo049230c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C19 H16 N6 S'
_chemical_formula_sum            'C19 H16 N6 S'
_chemical_formula_weight         360.44
_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                 94.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1297(12)
_cell_length_b                   14.984(2)
_cell_length_c                   13.598(2)
_cell_measurement_temperature    295
_cell_volume                     1854.2(4)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.291
_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               4021188
Challenging the Auxiliary Donor Effect on Molecular Hyperpolarizability in Thiophene-Containing Nonlinear Chromophores: X-ray Crystallographic and Optical Measurements on Two New Isomeric Chromophores
Christopher R. Moylan; Brian J. McNelis; Lawrence C. Nathan; Michael A. Marques; Eric L. Hermstad; Benjamin A. Brichler; Journal of Organic Chemistry 69 (2004) 8239–8243; doi:10.1021/jo049230c

data_4021189
_publ_section_title
;
 Challenging the Auxiliary Donor Effect on Molecular Hyperpolarizability
 in Thiophene-Containing Nonlinear Chromophores: X-ray Crystallographic
 and Optical Measurements on Two New Isomeric Chromophores
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8239
_journal_page_last               8243
_journal_paper_doi               10.1021/jo049230c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C19 H16 N6 S, 0.69(C H Cl3), 0.31(C H2 Cl2)'
_chemical_formula_sum            'C20 H17.31 Cl2.69 N6 S'
_chemical_formula_weight         469.24
_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                69.970(9)
_cell_angle_beta                 88.88(2)
_cell_angle_gamma                83.964(13)
_cell_formula_units_Z            2
_cell_length_a                   9.471(2)
_cell_length_b                   10.193(2)
_cell_length_c                   12.338(3)
_cell_measurement_temperature    183
_cell_volume                     1112.6(4)
_diffrn_ambient_temperature      183
_exptl_crystal_density_diffrn    1.401
_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               4021189
Challenging the Auxiliary Donor Effect on Molecular Hyperpolarizability in Thiophene-Containing Nonlinear Chromophores: X-ray Crystallographic and Optical Measurements on Two New Isomeric Chromophores
Christopher R. Moylan; Brian J. McNelis; Lawrence C. Nathan; Michael A. Marques; Eric L. Hermstad; Benjamin A. Brichler; Journal of Organic Chemistry 69 (2004) 8239–8243; doi:10.1021/jo049230c

data_4021190
_publ_section_title
;
 Challenging the Auxiliary Donor Effect on Molecular Hyperpolarizability
 in Thiophene-Containing Nonlinear Chromophores: X-ray Crystallographic
 and Optical Measurements on Two New Isomeric Chromophores
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8239
_journal_page_last               8243
_journal_paper_doi               10.1021/jo049230c
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C14 H17 N3 S'
_chemical_formula_sum            'C14 H17 N3 S'
_chemical_formula_weight         259.37
_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                   7.5253(7)
_cell_length_b                   9.0591(13)
_cell_length_c                   20.415(3)
_cell_measurement_temperature    295
_cell_volume                     1391.8(3)
_diffrn_ambient_temperature      295
_exptl_crystal_density_diffrn    1.238
_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               4021190
Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives as Potential COX-2 Inhibitors
Meena V. Patel; Randy Bell; Sandra Majest; Rodger Henry; Teodozyj Kolasa; Journal of Organic Chemistry 69 (2004) 7058–7065; doi:10.1021/jo049264k

data_4021191
_publ_section_title
;
 Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives
 as Potential COX-2 Inhibitors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7058
_journal_page_last               7065
_journal_paper_doi               10.1021/jo049264k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H13 F N2 O3 S'
_chemical_formula_weight         332.35
_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'
_cell_angle_alpha                79.149(1)
_cell_angle_beta                 75.730(1)
_cell_angle_gamma                81.734(1)
_cell_formula_units_Z            4
_cell_length_a                   8.8462(3)
_cell_length_b                   13.2625(3)
_cell_length_c                   13.9418(4)
_cell_measurement_temperature    293.2
_cell_volume                     1548.71(7)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.425
_refine_ls_R_factor_obs          0.0815
_refine_ls_wR_factor_obs         0.1167
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 71 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C16 H13 F N2 O3 S '
_cod_database_code               4021191
Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives as Potential COX-2 Inhibitors
Meena V. Patel; Randy Bell; Sandra Majest; Rodger Henry; Teodozyj Kolasa; Journal of Organic Chemistry 69 (2004) 7058–7065; doi:10.1021/jo049264k

data_4021192
_publ_section_title
;
 Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives
 as Potential COX-2 Inhibitors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7058
_journal_page_last               7065
_journal_paper_doi               10.1021/jo049264k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C28 H33 F N2 O5 S '
_chemical_formula_sum            'C28 H33 F N2 O5 S'
_chemical_formula_weight         528.64
_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                90.000(1)
_cell_angle_beta                 90.860(1)
_cell_angle_gamma                90.010(1)
_cell_formula_units_Z            4
_cell_length_a                   9.8390(2)
_cell_length_b                   10.5230(2)
_cell_length_c                   27.0400(5)
_cell_measurement_temperature    293.2
_cell_volume                     2799.29(8)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.254
_refine_ls_R_factor_obs          0.0726
_refine_ls_wR_factor_obs         0.0873
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 70 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H33 F N2 O5 S '
_cod_database_code               4021192
Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives as Potential COX-2 Inhibitors
Meena V. Patel; Randy Bell; Sandra Majest; Rodger Henry; Teodozyj Kolasa; Journal of Organic Chemistry 69 (2004) 7058–7065; doi:10.1021/jo049264k

data_4021193
_publ_section_title
;
 Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives
 as Potential COX-2 Inhibitors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7058
_journal_page_last               7065
_journal_paper_doi               10.1021/jo049264k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C24 H21 F N2 O4 S2 '
_chemical_formula_sum            'C24 H21 F N2 O4 S2'
_chemical_formula_weight         484.56
_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'
_cell_angle_alpha                86.311(2)
_cell_angle_beta                 82.031(1)
_cell_angle_gamma                65.274(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3719(2)
_cell_length_b                   10.8785(4)
_cell_length_c                   12.7849(5)
_cell_measurement_temperature    293.2
_cell_volume                     1172.48(7)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.372
_refine_ls_R_factor_obs          0.1263
_refine_ls_wR_factor_obs         0.1305
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 54 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C24 H21 F N2 O4 S2 '
_cod_database_code               4021193
Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives as Potential COX-2 Inhibitors
Meena V. Patel; Randy Bell; Sandra Majest; Rodger Henry; Teodozyj Kolasa; Journal of Organic Chemistry 69 (2004) 7058–7065; doi:10.1021/jo049264k

data_4021194
_publ_section_title
;
 Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives
 as Potential COX-2 Inhibitors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7058
_journal_page_last               7065
_journal_paper_doi               10.1021/jo049264k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C24 H27 F N2 O4 S '
_chemical_formula_sum            'C24 H27 F N2 O4 S'
_chemical_formula_weight         458.55
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.009(1)
_cell_angle_beta                 90.011(1)
_cell_angle_gamma                89.986(1)
_cell_formula_units_Z            8
_cell_length_a                   10.0094(2)
_cell_length_b                   13.2628(3)
_cell_length_c                   35.0466(5)
_cell_measurement_temperature    293.2
_cell_volume                     4652.5(1)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.309
_refine_ls_R_factor_obs          0.0448
_refine_ls_wR_factor_obs         0.0470
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 59 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C24 H27 F N2 O4 S '
_cod_database_code               4021194
Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives as Potential COX-2 Inhibitors
Meena V. Patel; Randy Bell; Sandra Majest; Rodger Henry; Teodozyj Kolasa; Journal of Organic Chemistry 69 (2004) 7058–7065; doi:10.1021/jo049264k

data_4021195
_publ_section_title
;
 Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives
 as Potential COX-2 Inhibitors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7058
_journal_page_last               7065
_journal_paper_doi               10.1021/jo049264k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C27 H28 N3 O3.5'
_chemical_formula_weight         450.54
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                86.987(1)
_cell_angle_beta                 86.250(1)
_cell_angle_gamma                69.955(1)
_cell_formula_units_Z            2
_cell_length_a                   9.1023(2)
_cell_length_b                   9.7623(3)
_cell_length_c                   14.3850(4)
_cell_measurement_temperature    293.2
_cell_volume                     1197.62(5)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.249
_refine_ls_R_factor_obs          0.0739
_refine_ls_wR_factor_obs         0.1160
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 121 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C27 H28 N3 O3.50 '
_cod_database_code               4021195
Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives as Potential COX-2 Inhibitors
Meena V. Patel; Randy Bell; Sandra Majest; Rodger Henry; Teodozyj Kolasa; Journal of Organic Chemistry 69 (2004) 7058–7065; doi:10.1021/jo049264k

data_4021196
_publ_section_title
;
 Synthesis of 4,5-Diaryl-1H-pyrazole-3-ol Derivatives
 as Potential COX-2 Inhibitors
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7058
_journal_page_last               7065
_journal_paper_doi               10.1021/jo049264k
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C20 H17 F N2 O3 S'
_chemical_formula_weight         384.42
_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                65.596(1)
_cell_angle_beta                 70.130(1)
_cell_angle_gamma                79.132(1)
_cell_formula_units_Z            4
_cell_length_a                   11.9556(2)
_cell_length_b                   13.4798(3)
_cell_length_c                   13.7540(3)
_cell_measurement_temperature    293.2
_cell_volume                     1895.37(7)
_diffrn_ambient_temperature      293.2
_exptl_crystal_density_diffrn    1.347
_refine_ls_R_factor_obs          0.0582
_refine_ls_wR_factor_obs         0.0759
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-07-16

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 88 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C20 H17 F N2 O3 S '
_cod_database_code               4021196
Asymmetric Intramolecular Michael Addition of α-Sulfinyl Vinylic Carbanion to Enoates
Naoyoshi Maezaki; Hiroaki Sawamoto; Sachiko Yuyama; Ryoko Yoshigami; Tomoko Suzuki; Mayuko Izumi; Hirofumi Ohishi; Tetsuaki Tanaka; Journal of Organic Chemistry 69 (2004) 6335–6340; doi:10.1021/jo0492923

data_4021197
_publ_section_title
;
 Asymmetric Intramolecular Michael Addition of
 \a-Sulfinyl Vinylic Carbanion to Enoates
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6335
_journal_page_last               6340
_journal_paper_doi               10.1021/jo0492923
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C16 H20 O3 S'
_chemical_formula_weight         292.38
_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(10)
_cell_angle_beta                 97.40(4)
_cell_angle_gamma                90.00(20)
_cell_formula_units_Z            2
_cell_length_a                   7.941(4)
_cell_length_b                   7.367(4)
_cell_length_c                   13.372(6)
_cell_measurement_temperature    293(2)
_cell_volume                     775.8(7)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.252
_refine_ls_R_factor_obs          0.0734
_refine_ls_wR_factor_obs         0.2116
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4021197
Multicomponent Reactions of Diazoamides: Diastereoselective Synthesis of Mono- and Bis-spirofurooxindoles
Sengodagounder Muthusamy; Chidambaram Gunanathan; Munirathinam Nethaji; Journal of Organic Chemistry 69 (2004) 5631–5637; doi:10.1021/jo0493119

data_4021198
_publ_section_title
;
 Multicomponent Reactions of Diazoamides:
 Diastereoselective Synthesis of Mono- and Bis-spirofurooxindoles
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              5631
_journal_page_last               5637
_journal_paper_doi               10.1021/jo0493119
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H23 N O6'
_chemical_formula_sum            'C30 H23 N O6'
_chemical_formula_weight         493.49
_chemical_name_common            spiro-furooxindole
_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                104.172(9)
_cell_angle_beta                 97.689(10)
_cell_angle_gamma                107.210(9)
_cell_formula_units_Z            2
_cell_length_a                   9.589(6)
_cell_length_b                   11.098(7)
_cell_length_c                   12.723(8)
_cell_measurement_temperature    273(2)
_cell_volume                     1222.5(13)
_diffrn_ambient_temperature      273(2)
_exptl_crystal_density_diffrn    1.341
_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               4021198
Highly Selective Synthesis of Bicyclic Quinolizidine Alkaloids and Their Analogues via Double RCM Reaction of N-Alkynyl-N-(1,ω)-alkadienyl Acrylamides
Shengming Ma; Bukuo Ni; Zhiqiang Liang; Journal of Organic Chemistry 69 (2004) 6305–6309; doi:10.1021/jo0493121

data_4021199
_publ_section_title
;
 Highly Selective Synthesis of Bicyclic Quinolizidine
 Alkaloids and Their Analogues via Double RCM Reaction
 of N-Alkynyl-N-(1,\w)-alkadienyl Acrylamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6305
_journal_page_last               6309
_journal_paper_doi               10.1021/jo0493121
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C25 H27 Cl2 I N2 O3'
_chemical_formula_weight         601.29
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9249(13)
_cell_length_b                   9.3581(6)
_cell_length_c                   26.1944(16)
_cell_measurement_temperature    293(2)
_cell_volume                     5129.3(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.557
_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_original_formula_sum        'C25 H27  N2 O3 Cl2 I'
_cod_database_code               4021199