LMucko/crystallography-open-database huggingface dataset:
Synthon evolution and unit cell evolution during crystallisation. A study of symmetry-independent molecules (Z?>1) in crystals of some hydroxy compounds
Gautam Desiraju; Rahul Banerjee; Roland Boese; Dinabandhu Das; Judith A. K. Howard; Raju Mondal; Chemical Communications  (2006) –; doi:10.1039/b514076e

data_7100702
_publ_section_title
;
Synthon evolution and unit cell evolution during
crystallisation. A study of symmetry-independent molecules (Z?>1) in
crystals of some hydroxy compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514076e
_journal_year                    2006
_chemical_formula_moiety         'C22 H20 O2'
_chemical_formula_sum            'C22 H20 O2'
_chemical_formula_weight         316.38
_chemical_melting_point          182
_chemical_name_common
'trans -1,4-bis(phenylethynyl) cyclohexane -1,4-diol'
_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                78.402(2)
_cell_angle_beta                 88.367(2)
_cell_angle_gamma                67.611(2)
_cell_formula_units_Z            16
_cell_length_a                   17.6377(8)
_cell_length_b                   18.8315(9)
_cell_length_c                   23.3591(11)
_cell_measurement_temperature    120(2)
_cell_volume                     7017.4(6)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.198
_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               7100702
Synthon evolution and unit cell evolution during crystallisation. A study of symmetry-independent molecules (Z?>1) in crystals of some hydroxy compounds
Gautam Desiraju; Rahul Banerjee; Roland Boese; Dinabandhu Das; Judith A. K. Howard; Raju Mondal; Chemical Communications  (2006) –; doi:10.1039/b514076e

data_7100703
_publ_section_title
;
Synthon evolution and unit cell evolution during
crystallisation. A study of symmetry-independent molecules (Z?>1) in
crystals of some hydroxy compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514076e
_journal_year                    2006
_chemical_formula_moiety         'C22 H20 O2'
_chemical_formula_sum            'C22 H20 O2'
_chemical_formula_weight         316.38
_chemical_melting_point          182
_chemical_name_common
'trans -1,4-bis(phenylethynyl) cyclohexane -1,4-diol'
_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                95.625(2)
_cell_angle_beta                 106.478(1)
_cell_angle_gamma                104.627(2)
_cell_formula_units_Z            4
_cell_length_a                   9.4940(3)
_cell_length_b                   14.0677(5)
_cell_length_c                   14.4606(5)
_cell_measurement_temperature    120(2)
_cell_volume                     1761.8(1)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.193
_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               7100703
Synthon evolution and unit cell evolution during crystallisation. A study of symmetry-independent molecules (Z?>1) in crystals of some hydroxy compounds
Gautam Desiraju; Rahul Banerjee; Roland Boese; Dinabandhu Das; Judith A. K. Howard; Raju Mondal; Chemical Communications  (2006) –; doi:10.1039/b514076e

data_7100704
_publ_section_title
;
Synthon evolution and unit cell evolution during
crystallisation. A study of symmetry-independent molecules (Z?>1) in
crystals of some hydroxy compounds
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514076e
_journal_year                    2006
_chemical_formula_moiety         'C22 H20 O2'
_chemical_formula_sum            'C22 H20 O2'
_chemical_formula_weight         316.38
_chemical_melting_point          182
_chemical_name_common
'trans -1,4-bis(phenylethynyl) cyclohexane -1,4-diol'
_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                78.402(2)
_cell_angle_beta                 88.367(2)
_cell_angle_gamma                67.611(2)
_cell_formula_units_Z            16
_cell_length_a                   17.6377(8)
_cell_length_b                   18.8315(9)
_cell_length_c                   23.3591(11)
_cell_measurement_temperature    20(2)
_cell_volume                     7017.4(6)
_diffrn_ambient_temperature      20(2)
_exptl_crystal_density_diffrn    1.196
_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               7100704
Structure and Properties of a New Double-Stranded [CuII2]2 Cluster Helicate
Debashis Ray; Guillem Aromi; Manindranath Bera; Wing-tak Wong; Chemical Communications  (2006) –; doi:10.1039/b514126e

data_7100705
_publ_section_title
;
Structure and Properties of a New Double-Stranded
[CuII2]2 Cluster Helicate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514126e
_journal_year                    2006
_chemical_formula_moiety         'C28 H52 Cu4 N12 O4, 4(Cl O4), 2 (H2 O)'
_chemical_formula_sum            'C28 H56 Cl4 Cu4 N12 O22'
_chemical_formula_weight         1308.81
_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
_cell_angle_beta                 100.96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.032(4)
_cell_length_b                   13.538(2)
_cell_length_c                   16.990(3)
_cell_measurement_temperature    298(1)
_cell_volume                     4975.2(15)
_exptl_crystal_density_diffrn    1.747
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C28 H56 Cl4 Cu4 N12 O22 '
_cod_database_code               7100705
A Bis(phosphinimino)methanide Lanthanum Amide as Catalyst for the Hydroamination / Cyclisation, Hydrosilylation and Sequential Hydroamination / Hydrosilylation Catalysis.
Peter Roesky; Marcus Rastatter; Agustino Zulys; Chemical Communications  (2006) –; doi:10.1039/b514242c

data_7100706
_publ_section_title
;
A Bis(phosphinimino)methanide Lanthanum Amide as
Catalyst for the Hydroamination / Cyclisation, Hydrosilylation and
Sequential Hydroamination / Hydrosilylation Catalysis.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514242c
_journal_year                    2006
_chemical_formula_sum            'C39 H67 La N4 P2 Si6'
_chemical_formula_weight         961.36
_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                 92.381(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7780(7)
_cell_length_b                   21.7067(10)
_cell_length_c                   19.7688(15)
_cell_measurement_temperature    200(2)
_cell_volume                     5049.8(5)
_diffrn_ambient_temperature      200(2)
_exptl_crystal_density_diffrn    1.265
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100706
Synthesis and crystal structure of AlH2P3O10 2H2O; a new structure-type for layered acid phosphates.
Adrian Wright; Neal J. Checker; John Godber; Benson M. Kariuki; Steven Rishi; Chemical Communications  (2006) –; doi:10.1039/b514246f

data_7100707
_publ_section_title
;
Synthesis and crystal structure of AlH2P3O10 2H2O; a
new structure-type for layered acid phosphates.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514246f
_journal_year                    2006
_chemical_formula_moiety         'Al H2 P3 O10, 2(H2 O)'
_chemical_formula_sum            'Al H6 O12 P3'
_chemical_formula_weight         317.94
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.851(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.9659(8)
_cell_length_b                   4.9180(6)
_cell_length_c                   11.6355(12)
_cell_measurement_temperature    296(2)
_cell_volume                     453.46(9)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    2.329
_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 2/c'
_cod_database_code               7100707
Iron Hydrogenase Active Site Mimic Holding a Proton and a Hydride
Sascha Ott; Gerriet Eilers; Lars Eriksson; Adolf Gogoll; Reiner Lomoth; Lennart Schwartz; Chemical Communications  (2006) –; doi:10.1039/b514280f

data_7100708
_publ_section_title
;
Iron Hydrogenase Active Site Mimic Holding a Proton
and a Hydride
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514280f
_journal_year                    2006
_chemical_formula_moiety         'C19 H29 Fe2 N1 O4 P2 S2'
_chemical_formula_sum            'C19 H29 Fe2 N O4 P2 S2'
_chemical_formula_weight         573.19
_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                 90.390(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7622(14)
_cell_length_b                   19.773(3)
_cell_length_c                   11.7983(15)
_cell_measurement_temperature    293(2)
_cell_volume                     2510.7(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.516
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C19 H29 Fe2 N1 O4 P2 S2'
_cod_database_code               7100708
Iron Hydrogenase Active Site Mimic Holding a Proton and a Hydride
Sascha Ott; Gerriet Eilers; Lars Eriksson; Adolf Gogoll; Reiner Lomoth; Lennart Schwartz; Chemical Communications  (2006) –; doi:10.1039/b514280f

data_7100709
_publ_section_title
;
Iron Hydrogenase Active Site Mimic Holding a Proton
and a Hydride
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514280f
_journal_year                    2006
_chemical_formula_moiety         'C15 H11 Fe2 N O6 S2'
_chemical_formula_sum            'C15 H11 Fe2 N O6 S2'
_chemical_formula_weight         477.07
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.74(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.500(4)
_cell_length_b                   7.6642(9)
_cell_length_c                   23.869(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3738.3(11)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.695
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7100709
Dinuclear alkynyllanthanoid(II) dications with tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl counter ions.
Leslie D. Field; Glen Berenger Deacon; Cameron Jones; Peter Junk; Danielle L. Kay; Anthony F. Masters; A.F. Richards; Chemical Communications  (2006) –; doi:10.1039/b514358f

data_7100710
_publ_section_title
;
Dinuclear alkynyllanthanoid(II) dications with
tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl
counter ions.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514358f
_journal_year                    2006
_chemical_formula_sum            'C70 H120 Eu2 O12 P4'
_chemical_formula_weight         1581.46
_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                72.77(3)
_cell_angle_beta                 88.65(3)
_cell_angle_gamma                79.01(3)
_cell_formula_units_Z            2
_cell_length_a                   14.945(3)
_cell_length_b                   16.865(3)
_cell_length_c                   18.374(4)
_cell_measurement_temperature    123(2)
_cell_volume                     4339.6(15)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.210
_cod_database_code               7100710
Dinuclear alkynyllanthanoid(II) dications with tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl counter ions.
Leslie D. Field; Glen Berenger Deacon; Cameron Jones; Peter Junk; Danielle L. Kay; Anthony F. Masters; A.F. Richards; Chemical Communications  (2006) –; doi:10.1039/b514358f

data_7100711
_publ_section_title
;
Dinuclear alkynyllanthanoid(II) dications with
tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl
counter ions.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514358f
_journal_year                    2006
_chemical_formula_sum            'C94 H76 O2 Yb2'
_chemical_formula_weight         1583.72
_chemical_name_common            ybph51
_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                116.42(1)
_cell_angle_beta                 99.74(1)
_cell_angle_gamma                102.07(1)
_cell_formula_units_Z            1
_cell_length_a                   12.4427(2)
_cell_length_b                   13.1004(1)
_cell_length_c                   13.3179(2)
_cell_measurement_temperature    123(2)
_cell_volume                     1814.0(2)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.450
_cod_database_code               7100711
Dinuclear alkynyllanthanoid(II) dications with tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl counter ions.
Leslie D. Field; Glen Berenger Deacon; Cameron Jones; Peter Junk; Danielle L. Kay; Anthony F. Masters; A.F. Richards; Chemical Communications  (2006) –; doi:10.1039/b514358f

data_7100712
_publ_section_title
;
Dinuclear alkynyllanthanoid(II) dications with
tri-tert-butyldiphospha-cyclopentadienyl or pentaphenylcyclopentadienyl
counter ions.
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514358f
_journal_year                    2006
_chemical_formula_sum            'C130 H152 O14 Yb2'
_chemical_formula_weight         2284.60
_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                 111.4124(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.9306(2)
_cell_length_b                   22.2060(2)
_cell_length_c                   20.6683(1)
_cell_measurement_temperature    123(2)
_cell_volume                     11080(4)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.370
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100712
Helen R. Bigmore; Stuart R. Dubberley; Mirko Kranenburg; Sally C. Lawrence; Andrew J. Sealey; Jonathan D. Selby; Martin Zuidefeld; Andrew R. Cowley; Philip Mountford; Chemical Communications  (2006) –; doi:10.1039/b514467a

data_7100713
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514467a
_journal_year                    2006
_chemical_formula_moiety         ' C26 H35 Cl2 N7 Ti1, 2(C1 H2 Cl2) '
_chemical_formula_sum            'C28 H39 Cl6 N7 Ti'
_chemical_formula_weight         734.28
_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                 90.9514(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2075(2)
_cell_length_b                   24.0696(3)
_cell_length_c                   14.0799(2)
_cell_measurement_temperature    150
_cell_volume                     3458.82(9)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.410
_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_original_formula_sum        ' C28 H39 Cl6 N7 Ti1 '
_cod_database_code               7100713
Organometallic crystal engineering of [(1,4- and 1,3-hydroquinone)Rh(P(OPh)3)2]BF4 by charge assisted hydrogen bonding
Seung Uk Son.; J. A. Reingold; G. B. Carpenter; D. A. Sweigart; Chemical Communications  (2006) –; doi:10.1039/b514543k

data_7100714
_publ_section_title
;
Organometallic crystal engineering of [(1,4- and
1,3-hydroquinone)Rh(P(OPh)3)2]BF4 by charge assisted hydrogen bonding
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514543k
_journal_year                    2006
_chemical_formula_sum            'C42 H36 B F4 O8 P2 Rh'
_chemical_formula_weight         920.37
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   38.4631(17)
_cell_length_b                   38.4631(17)
_cell_length_c                   14.9277(13)
_cell_measurement_temperature    100(2)
_cell_volume                     19125(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.438
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3'
_cod_database_code               7100714
Organometallic crystal engineering of [(1,4- and 1,3-hydroquinone)Rh(P(OPh)3)2]BF4 by charge assisted hydrogen bonding
Seung Uk Son.; J. A. Reingold; G. B. Carpenter; D. A. Sweigart; Chemical Communications  (2006) –; doi:10.1039/b514543k

data_7100715
_publ_section_title
;
Organometallic crystal engineering of [(1,4- and
1,3-hydroquinone)Rh(P(OPh)3)2]BF4 by charge assisted hydrogen bonding
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514543k
_journal_year                    2006
_chemical_formula_sum            'C42 H36 B F4 O8 P2 Rh'
_chemical_formula_weight         920.37
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   38.721(4)
_cell_length_b                   38.721(4)
_cell_length_c                   14.661(2)
_cell_measurement_temperature    100(2)
_cell_volume                     19037(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.445
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3'
_cod_database_code               7100715
Unexpected bromination ring opening of tetraarylporphyrins
Qing-Yun Chen; Chao Liu; Dong-Mei Shen; Chemical Communications  (2006) –; doi:10.1039/b514767k

data_7100716
_publ_section_title
;
Unexpected bromination ring opening of
tetraarylporphyrins
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b514767k
_journal_year                    2006
_chemical_formula_sum            'C49 H34 Br9 N4 O3.5 Zn'
_chemical_formula_weight         1519.36
_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                 102.3100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.0250(16)
_cell_length_b                   14.0764(8)
_cell_length_c                   26.7094(15)
_cell_measurement_temperature    293(2)
_cell_volume                     10294.4(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.961
_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_original_formula_sum        'C49 H34 Br9 N4 O3.50 Zn'
_cod_database_code               7100716