LMucko/crystallography-open-database huggingface dataset:
Second sphere coordination in anion binding: Synthesis, spectroscopic characterization and single crystal X-ray structure determination of hexaamminecobalt(III) dichloride tetrafluoroborate
Raj Pal Sharma; Ritu Bala; Rajni Sharma; Paloth Venugopalan; Juan M. Salas; Miguel Quirós; Journal of Fluorine Chemistry 126 (2005) 1543–1548; doi:10.1016/j.jfluchem.2005.09.002

data_1101094
_publ_section_title
;
  Second sphere coordination in anion binding: Synthesis, spectroscopic
  characterization and single crystal X-ray structure determination of
  hexaamminecobalt(III) dichloride tetrafluoroborate
;
_journal_name_full               'Journal of Fluorine Chemistry'
_journal_page_first              1543
_journal_page_last               1548
_journal_paper_doi               10.1016/j.jfluchem.2005.09.002
_journal_volume                  126
_journal_year                    2005
_chemical_formula_moiety         'Co H18 N6 3+, B F4 1-, 2 (Cl 1-)'
_chemical_formula_sum            'B Cl2 Co F4 H18 N6'
_chemical_formula_weight         318.84
_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                 109.511(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.4973(9)
_cell_length_b                   7.4289(5)
_cell_length_c                   12.1669(8)
_cell_measurement_temperature    298(2)
_cell_volume                     1149.92(13)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.842
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101094
Synthesis, spectral and XRD studies on three O-nitrito-complexes with new N,N,O-tridentate Schiff bases derived from 6-amino-5-formyl-1,3-dimethyluracil and semicarbazide, acetylhydrazine and benzoylhydrazine
Francisco Hueso-Ureña; Antonio L. Peñas-Chamorro; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 18 (1999) 351–360; doi:10.1016/S0277-5387(98)00303-9

data_1101095
_publ_section_title
;
 Synthesis, spectral and XRD studies on three O-nitrito-complexes
 with new N,N,O-tridentate Schiff bases derived from
 6-amino-5-formyl-1,3-dimethyluracil and semicarbazide,
 acetylhydrazine and benzoylhydrazine
;
_journal_name_full               Polyhedron
_journal_page_first              351
_journal_page_last               360
_journal_paper_doi               10.1016/S0277-5387(98)00303-9
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C8 H11 Cu N7 O5'
_chemical_formula_weight         348.78
_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                 97.482(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9193(7)
_cell_length_b                   11.8361(8)
_cell_length_c                   15.259(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1239.0(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.870
_refine_ls_R_factor_obs          0.0347
_refine_ls_wR_factor_obs         0.0971
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101095
Synthesis, spectral and XRD studies on three O-nitrito-complexes with new N,N,O-tridentate Schiff bases derived from 6-amino-5-formyl-1,3-dimethyluracil and semicarbazide, acetylhydrazine and benzoylhydrazine
Francisco Hueso-Ureña; Antonio L. Peñas-Chamorro; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 18 (1999) 351–360; doi:10.1016/S0277-5387(98)00303-9

data_1101096
_publ_section_title
;
 Synthesis, spectral and XRD studies on three O-nitrito-complexes
 with new N,N,O-tridentate Schiff bases derived from
 6-amino-5-formyl-1,3-dimethyluracil and semicarbazide,
 acetylhydrazine and benzoylhydrazine
;
_journal_name_full               Polyhedron
_journal_page_first              351
_journal_page_last               360
_journal_paper_doi               10.1016/S0277-5387(98)00303-9
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C9 H14 Cu N6 O6'
_chemical_formula_weight         365.80
_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                 93.981(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.2910(5)
_cell_length_b                   12.0171(9)
_cell_length_c                   21.792(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1382.2(2)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.758
_refine_ls_R_factor_obs          0.0808
_refine_ls_wR_factor_obs         0.1241
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101096
Synthesis and structural studies on new M^II^X~2~L~2~ dihalocomplexes of 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine. Crystal structure of the monodimensionally hydrogen-bonded dichloro-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O^4^,N^5^) copper(II) dihydrate
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 18 (1999) 85–91; doi:10.1016/S0277-5387(98)00270-8

data_1101097
_publ_section_title
;
 Synthesis and structural studies on new M^II^X~2~L~2~ dihalocomplexes
 of 1,3-dimethyllumazine and 1,3,6,7-tetramethyllumazine.
 Crystal structure of the monodimensionally hydrogen-bonded
 dichloro-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-O^4^,N^5^)
 copper(II) dihydrate
;
_journal_name_full               Polyhedron
_journal_page_first              85
_journal_page_last               91
_journal_paper_doi               10.1016/S0277-5387(98)00270-8
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C16 H20 Cl2 Cu N8 O6'
_chemical_formula_weight         554.84
_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                99.326(12)
_cell_angle_beta                 103.785(13)
_cell_angle_gamma                118.470(9)
_cell_formula_units_Z            1
_cell_length_a                   7.7830(10)
_cell_length_b                   8.0754(9)
_cell_length_c                   10.252(2)
_cell_measurement_temperature    293(2)
_cell_volume                     520.67(13)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.770
_refine_ls_R_factor_obs          0.0692
_refine_ls_wR_factor_obs         0.1578
_cod_database_code               1101097
Jarmula, Adam; Rypniewski, Wojciech R.; Felczak, Krzysztof; Rode, Wojciech; Struct. Chem.  (2005) 541–549; doi:10.1007/s11224-005-6058-9

data_1101098
_journal_name_full               'Struct. Chem.'
_journal_page_first              541
_journal_page_last               549
_journal_paper_doi               10.1007/s11224-005-6058-9
_journal_volume                  '16 (5)'
_journal_year                    2005
_chemical_formula_moiety         '(C13 H17 N3 O7)5'
_chemical_formula_sum            'C65 H85 N15 O35'
_chemical_formula_weight         1636.48
_chemical_name_common            3',5'-di-O-acetyl-N(4)-hydroxy-2'-deoxycytidine
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 95.26(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   39.54(5)
_cell_length_b                   8.720(10)
_cell_length_c                   22.89(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7859(17)
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.383
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1101098
Jarmula, Adam; Rypniewski, Wojciech R.; Felczak, Krzysztof; Rode, Wojciech; Struct. Chem.  (2005) 541–549; doi:10.1007/s11224-005-6058-9

data_1101099
_journal_name_full               'Struct. Chem.'
_journal_page_first              541
_journal_page_last               549
_journal_paper_doi               10.1007/s11224-005-6058-9
_journal_volume                  '16 (5)'
_journal_year                    2005
_chemical_formula_moiety         'C13 H16 F N3 O7'
_chemical_formula_sum            'C13 H16 F N3 O7'
_chemical_formula_weight         345.29
_chemical_name_common
3',5'-di-O-acetyl-N(4)-hydroxy-5-fluoro-2'-deoxycytidine
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.42(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.72(3)
_cell_length_b                   8.720(10)
_cell_length_c                   8.610(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1631(3)
_diffrn_ambient_pressure         101.3
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.406
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1101099
Longipinene derivatives from Santolina Viscosa
Alejandro F. Barrero; María M. Herrador; Ramón J. Álvarez-Manzaneda; Miguel Quirós; Armando Lara; José Quílez del Moral; Journal of Natural Products 63 (2000) 587–591; doi:10.1021/np9904206

data_1101100
_publ_section_title
;
  Longipinene derivatives from Santolina Viscosa
;
_journal_name_full               'Journal of Natural Products'
_journal_page_first              587
_journal_page_last               591
_journal_paper_doi               10.1021/np9904206
_journal_volume                  63
_journal_year                    2000
_chemical_formula_sum            'C15 H24 O2'
_chemical_formula_weight         236.34
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.07(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.925(3)
_cell_length_b                   6.3670(10)
_cell_length_c                   16.628(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1354.8(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.159
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               1101100
The Crystal Structure of the Gamma Phase of Vanadyl Phosphate, gamma-VOPO4, Solved and Refined Using Both Synchrotron and Neutron Powder Diffraction Data
Richard Harlow; Zhigang Li; Normal Herron; Harold Horowitz; Eugene McCarron; James Richardson; Brian Toby; unpublished  () –; doi:

data_1101101
_publ_section_title
;
The Crystal Structure of the Gamma Phase of Vanadyl Phosphate,
gamma-VOPO4, Solved and Refined Using Both Synchrotron and Neutron
Powder Diffraction Data
;
_journal_name_full               unpublished
_chemical_formula_structural     VOPO4
_chemical_formula_sum            'O5 P V'
_chemical_formula_weight         323.82
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b a m'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   17.3970(5)
_cell_length_b                   8.81986(23)
_cell_length_c                   4.90794(12)
_cell_volume                     753.07(5)
_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 (40 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'O5 P1 V1'
_cod_database_code               1101101
Synthesis and structural studies of metal-acyclovir (ACV) complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV, [Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and [{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
Ángel García Raso; Juan J. Fiol; Ferran Bádenas; Rosa Cons; Ángel Terrón; Miguel Quirós; Journal of the Chemical Society, Dalton Transactions  (1999) 167–173; doi:

data_1101102
_publ_section_title
;
 Synthesis and structural studies of metal-acyclovir (ACV)
 complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV,
 [Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and
 [{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              167
_journal_page_last               173
_journal_year                    1999
_chemical_formula_sum            'C8 H13 Cl2 N5 O4 Zn'
_chemical_formula_weight         379.50
_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                97.841(7)
_cell_angle_beta                 106.910(7)
_cell_angle_gamma                94.220(6)
_cell_formula_units_Z            2
_cell_length_a                   7.7878(7)
_cell_length_b                   8.6616(6)
_cell_length_c                   10.9133(10)
_cell_measurement_temperature    293(2)
_cell_volume                     692.74(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.819
_refine_ls_R_factor_obs          0.0327
_refine_ls_wR_factor_obs         0.0873
_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               1101102
Synthesis and structural studies of metal-acyclovir (ACV) complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV, [Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and [{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
Ángel García Raso; Juan J. Fiol; Ferran Bádenas; Rosa Cons; Ángel Terrón; Miguel Quirós; Journal of the Chemical Society, Dalton Transactions  (1999) 167–173; doi:

data_1101103
_publ_section_title
;
 Synthesis and structural studies of metal-acyclovir (ACV)
 complexes: [Ni(or Co)(ACV)~2~(H~2~O)~4~]Cl~2~.2ACV,
 [Zn(ACV)Cl~2~(H~2~O)], [Cd(ACV)Cl~2~].H~2~O and
 [{Hg(ACV)Cl~2~}~x~]. Recognition of acyclovir by Ni-ACV
;
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              167
_journal_page_last               173
_journal_year                    1999
_chemical_formula_sum            'C32 H52 Cl2 N20 Ni O16'
_chemical_formula_weight         1102.55
_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                 111.077(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6672(8)
_cell_length_b                   15.1340(12)
_cell_length_c                   12.8273(11)
_cell_measurement_temperature    293(2)
_cell_volume                     2294.5(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.596
_refine_ls_R_factor_obs          0.0383
_refine_ls_wR_factor_obs         0.0973
_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               1101103
Diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N^3^) bis-(thyocianato)nickel(II)
Mohammad Abul-Haj; Miguel Quirós; Juan M. Salas; Acta Crystallographica, Section C 56 (2000) 934–935; doi:10.1107/S0108270100007198

data_1101104
_publ_section_title
;
  Diaquabis(4,5-dihydro-1,2,4-triazolo[1,5-a]pyrimidin-5-one-N^3^)
  bis-(thyocianato)nickel(II)
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              934
_journal_page_last               935
_journal_paper_doi               10.1107/S0108270100007198
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C12 H12 N10 Ni O4 S2'
_chemical_formula_weight         483.15
_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                106.331(3)
_cell_angle_beta                 108.534(3)
_cell_angle_gamma                105.041(3)
_cell_formula_units_Z            1
_cell_length_a                   7.8040(3)
_cell_length_b                   7.9946(3)
_cell_length_c                   8.9870(3)
_cell_measurement_temperature    293(2)
_cell_volume                     471.17(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.703
_refine_ls_R_factor_obs          0.0376
_refine_ls_wR_factor_obs         0.0971
_cod_duplicate_entry             2011228
_cod_database_code               1101104
X-ray crystal structure of tetraaquabis(xanthosinato) nickel(II) hexahydrate
Francisca Barrios; Juan M. Salas; M. Purificación Sánchez; Miguel Quirós; René Faure; Journal of Chemical Crystallography 29 (1999) 1009–1013; doi:10.1023/A:1009568616134

data_1101105
_publ_section_title
;
 X-ray crystal structure of tetraaquabis(xanthosinato)
 nickel(II) hexahydrate
;
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              1009
_journal_page_last               1013
_journal_paper_doi               10.1023/A:1009568616134
_journal_volume                  29
_journal_year                    1999
_chemical_formula_sum            'C20 H42 N8 Ni O22'
_chemical_formula_weight         805.33
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                82.0240(10)
_cell_angle_beta                 86.1550(10)
_cell_angle_gamma                70.9000(10)
_cell_formula_units_Z            1
_cell_length_a                   7.1520(10)
_cell_length_b                   8.8300(10)
_cell_length_c                   13.7830(10)
_cell_measurement_temperature    293
_cell_volume                     814.3(2)
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      1.250
_refine_ls_R_factor_obs          0.0309
_refine_ls_wR_factor_obs         0.0808
_cod_database_code               1101105
Synthesis, spectral and XRD studies on three O-nitrito-complexes with new N,N,O-tridentate Schiff bases derived from 6-amino-5-formyl-1,3-dimethyluracil and semicarbazide, acetylhydrazine and benzoylhydrazine
Francisco Hueso-Ureña; Antonio L. Peñas-Chamorro; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Polyhedron 18 (1999) 351–360; doi:10.1016/S0277-5387(98)00303-9

data_1101106
_publ_section_title
;
 Synthesis, spectral and XRD studies on three O-nitrito-complexes
 with new N,N,O-tridentate Schiff bases derived from
 6-amino-5-formyl-1,3-dimethyluracil and semicarbazide,
 acetylhydrazine and benzoylhydrazine
;
_journal_name_full               Polyhedron
_journal_page_first              351
_journal_page_last               360
_journal_paper_doi               10.1016/S0277-5387(98)00303-9
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C14 H16 N6 O6 Zn'
_chemical_formula_weight         429.70
_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                 99.245(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3518(8)
_cell_length_b                   21.308(2)
_cell_length_c                   11.0976(12)
_cell_measurement_temperature    293(2)
_cell_volume                     1715.9(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.663
_refine_ls_R_factor_obs          0.0621
_refine_ls_wR_factor_obs         0.1572
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1101106
Crystal structure of the Λ-[4M] enantiomer of cis-diaqua-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-N^5^,O^4^) copper(II) perchlorate monohydrate
Francisco Hueso-Ureña; Sonia B. Jiménez-Pulido; Miguel N. Moreno-Carretero; Miguel Quirós; Juan M. Salas; Journal of Chemical Crystallography 29 (1999) 571–574; doi:10.1023/A:1009548803103

data_1101107
_publ_section_title
;
 Crystal structure of the \L-[4M] enantiomer of
 cis-diaqua-bis(1,3-dimethylpteridine-2,4(1H,3H)-dione-N^5^,O^4^)
 copper(II) perchlorate monohydrate
;
_journal_issue                   5
_journal_name_full               'Journal of Chemical Crystallography'
_journal_page_first              571
_journal_page_last               574
_journal_paper_doi               10.1023/A:1009548803103
_journal_volume                  29
_journal_year                    1999
_chemical_formula_sum            'C16 H22 Cl2 Cu N8 O15'
_chemical_formula_weight         700.86
_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                   8.7490(10)
_cell_length_b                   14.2130(10)
_cell_length_c                   21.200(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2636.2(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.766
_refine_ls_R_factor_obs          0.0471
_refine_ls_wR_factor_obs         0.1263
_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               1101107