LMucko/crystallography-open-database huggingface dataset:
Structures of incommensurate and commensurate composite crystals Rb~x~MnO~2~ (x = 1.3711, 1.3636)
Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 66 (2010) 27–33; doi:10.1107/S0108768109053312

data_2105814
_publ_section_title
;
 Structures of incommensurate and commensurate composite crystals
 Rb~x~MnO~2~ (x = 1.3711, 1.3636)
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              27
_journal_page_last               33
_journal_paper_doi               10.1107/S0108768109053312
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Mn O2'
_chemical_formula_sum            'Mn O2'
_chemical_name_systematic
;
Rubidium Manganese Oxide (1/0.733/1.467) (mn O2)-part
;
_space_group_IT_number           70
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  'F 2 2 -1d'
_symmetry_space_group_name_H-M   'F d d d :1'
_audit_creation_date             2010/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.1639(4)
_cell_length_b                   20.1013(7)
_cell_length_c                   2.7181(2)
_cell_volume                     664.60(6)
_refine_ls_R_factor_all          0.0412
_cod_data_source_file            'data_MnO2melanie248071.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396618636.55-D290F29E9218B844.cif
_cod_original_cell_volume        664.6
_cod_original_sg_symbol_H-M      'F d d d S'
_cod_original_formula_sum        'Mn1 O2'
_cod_database_code               2105814
Structures of incommensurate and commensurate composite crystals Rb~x~MnO~2~ (x = 1.3711, 1.3636)
Nuss, Jürgen; Pfeiffer, Steffen; van Smaalen, Sander; Jansen, Martin; Acta Crystallographica, Section B: Structural Science 66 (2010) 27–33; doi:10.1107/S0108768109053312

data_2105815
_publ_section_title
;
 Structures of incommensurate and commensurate composite crystals
 Rb~x~MnO~2~ (x = 1.3711, 1.3636)
;
_journal_coden_ASTM              ASBSDK
_journal_issue                   1
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Science
;
_journal_page_first              27
_journal_page_last               33
_journal_paper_doi               10.1107/S0108768109053312
_journal_volume                  66
_journal_year                    2010
_chemical_formula_structural     'Mn O2'
_chemical_formula_sum            'Mn O2'
_chemical_name_systematic
;
Rubidium Manganese Oxide (1/0.729/1.458) - (mn O2)-part
;
_space_group_IT_number           70
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  'F 2 2 -1d'
_symmetry_space_group_name_H-M   'F d d d :1'
_audit_creation_date             2010/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   12.2070(8)
_cell_length_b                   20.1548(14)
_cell_length_c                   2.7252(2)
_cell_volume                     670.48(8)
_refine_ls_R_factor_all          0.0412
_cod_data_source_file            'data_MnO2melanie248069.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396618725.42-D290F29E9218B844.cif
_cod_original_cell_volume        670.48
_cod_original_sg_symbol_H-M      'F d d d S'
_cod_original_formula_sum        'Mn1 O2'
_cod_database_code               2105815
Determination of the exchange integrals in beta - Mn O2
Ohama, N.; Hamaguchi, Y.; Journal of the Physical Society of Japan 30 (1971) 1311–1318; doi:10.1143/JPSJ.30.1311

data_1514234
_publ_section_title
;
 Determination of the exchange integrals in beta - Mn O2
;
_journal_coden_ASTM              JUPSAU
_journal_issue                   5
_journal_name_full               'Journal of the Physical Society of Japan'
_journal_page_first              1311
_journal_page_last               1318
_journal_paper_doi               10.1143/JPSJ.30.1311
_journal_volume                  30
_journal_year                    1971
_chemical_formula_structural     'Mn O2'
_chemical_formula_sum            'Mn O2'
_chemical_name_mineral           Pyrolusite
_chemical_name_systematic        'Manganese(IV) Oxide - Beta'
_space_group_IT_number           136
_symmetry_Int_Tables_number      136
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_audit_creation_date             2010/02/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   4.396
_cell_length_b                   4.396
_cell_length_c                   2.871
_cell_volume                     55.482
_cod_data_source_file            'data_MnO2melanie246888.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396618824.7-D290F29E9218B844.cif
_cod_original_cell_volume        55.48
_cod_original_formula_sum        'Mn1 O2'
_cod_database_code               1514234
Perovskite-like Mn2 O3: a path to new manganites
Ovsyannikov, Sergey V.; Abakumov, Artem M.; Tsirlin, Alexander A.; Schnelle, Walter; Egoavil, Ricardo; Verbeeck, Jo; Van Tendeloo, Gustaaf; Glazyrin, Konstantin V.; Hanfland, Michael; Dubrovinsky, Leonid; Angewandte Chemie. International Edition 52 (2013) 1494–1498; doi:10.1002/anie.201208553

data_1514235
_publ_section_title
;
 Perovskite-like Mn2 O3: a path to new manganites
;
_journal_coden_ASTM              ACIEF5
_journal_issue                   5
_journal_name_full               'Angewandte Chemie. International Edition'
_journal_page_first              1494
_journal_page_last               1498
_journal_paper_doi               10.1002/anie.201208553
_journal_volume                  52
_journal_year                    2013
_chemical_formula_structural     'Mn2 O3'
_chemical_formula_sum            'Mn2 O3'
_chemical_name_systematic
;
Dimanganese Trioxide - Zeta Phase, Hp Ht
;
_space_group_IT_number           148
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_date             2013/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            48
_cell_length_a                   10.3043(2)
_cell_length_b                   10.3043(2)
_cell_length_c                   25.7688(5)
_cell_volume                     2369.53(8)
_refine_ls_R_factor_all          0.059
_cod_data_source_file            'data_Mn2O3melanie236254.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396619109.74-D290F29E9218B844.cif
_cod_original_cell_volume        2369.53
_cod_original_sg_symbol_H-M      'R -3 H'
_cod_database_code               1514235
Structure solution of oxides from zone axes precession electron diffraction data
Klein, H.; Zeitschrift für Kristallographie - Crystalline Materials 228 (2013) 35–42; doi:10.1524/zkri.2012.1568

data_8103497
_publ_section_title
;
 Structure solution of oxides from zone axes precession electron
 diffraction data
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - Crystalline Materials'
_journal_page_first              35
_journal_page_last               42
_journal_paper_doi               10.1524/zkri.2012.1568
_journal_volume                  228
_journal_year                    2013
_chemical_formula_structural     'Mn2 O3'
_chemical_formula_sum            'Mn2 O3'
_chemical_name_systematic        'Dimanganese Trioxide'
_space_group_IT_number           206
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_creation_date             2013/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   9.41
_cell_length_b                   9.41
_cell_length_c                   9.41
_cell_volume                     833.238
_cod_data_source_file            'data_Mn2O3melanie187263.cif'
_cod_data_source_block           1396619310.96-D290F29E9218B844.cif
_cod_original_cell_volume        833.24
_cod_database_code               8103497
The quality of precession electron diffraction data is higher than necessary for structure solution of unknown crystalline phases
Klein, H.; David, J.; Acta Crystallographica, Section A: Foundations of Crystallography 67 (2011) 297–302; doi:10.1107/S0108767311006581

data_2019465
_publ_section_title
;
 The quality of precession electron diffraction data is higher than
 necessary for structure solution of unknown crystalline phases
;
_journal_coden_ASTM              ACACEQ
_journal_issue                   3
_journal_name_full
;
 Acta Crystallographica, Section A: Foundations of Crystallography
;
_journal_page_first              297
_journal_page_last               302
_journal_paper_doi               10.1107/S0108767311006581
_journal_volume                  67
_journal_year                    2011
_chemical_formula_structural     'Mn2 O3'
_chemical_formula_sum            'Mn2 O3'
_chemical_name_systematic        'Dimanganese Trioxide'
_space_group_IT_number           206
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_creation_date             2011/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   9.41
_cell_length_b                   9.41
_cell_length_c                   9.41
_cell_volume                     833.238
_refine_ls_R_factor_all          0.09
_cod_data_source_file            'data_Mn2O3melanie180891.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396619417.06-D290F29E9218B844.cif
_cod_original_cell_volume        833.24
_cod_database_code               2019465
Oxygen parameters and Debye-Waller factors in Mnx Cr3-x O4 spinels
Jirak, Z.; Vratislav, S.; Zajicek, J.; Physica Status Solidi A - Applications and Materials 37 (1976) K47–K51; doi:

data_1514236
_publ_section_title
;
 Oxygen parameters and Debye-Waller factors in Mnx Cr3-x O4 spinels
;
_journal_coden_ASTM              PSSABA
_journal_name_full
;
 Physica Status Solidi A - Applications and Materials
;
_journal_page_first              K47
_journal_page_last               K51
_journal_volume                  37
_journal_year                    1976
_chemical_formula_structural     'Mn3 O4'
_chemical_formula_sum            'Mn3 O4'
_chemical_name_mineral           Hausmannite
_chemical_name_systematic
;
Manganese(II) Manganese(III) Oxide (1/2/4)
;
_space_group_IT_number           141
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_audit_creation_date             2011/02/01
_audit_update_record             2013/02/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.759
_cell_length_b                   5.759
_cell_length_c                   9.460
_cell_volume                     313.751
_cod_data_source_file            'data_Mn3O4melanie167411.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396619623.51-D290F29E9218B844.cif
_cod_original_cell_volume        313.75
_cod_original_sg_symbol_H-M      'I 41/a m d S'
_cod_database_code               1514236
Structure phase separation in the anion-deficient La0.70 Sr0.30 Mn O3- d manganite system
Trukhanov, S. V.; Troyanchuk, I. O.; Bobrikov, I. A.; Simkin, V. G.; Balagurov, A. M.; Poverkhnostnye Fizika, Khimiya, Mekhanika 12 (2007) 11–17; doi:

data_1514237
_publ_section_title
;
 Structure phase separation in the anion-deficient La0.70 Sr0.30 Mn O3- d
 manganite system
;
_journal_coden_ASTM              PFKMDJ
_journal_name_full               'Poverkhnostnye Fizika, Khimiya, Mekhanika'
_journal_page_first              11
_journal_page_last               17
_journal_volume                  12
_journal_year                    2007
_chemical_formula_structural     'Mn O'
_chemical_formula_sum            'Mn O'
_chemical_name_systematic        'Manganese Oxide'
_space_group_IT_number           225
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_audit_creation_date             2009/02/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.451(8)
_cell_length_b                   4.451(8)
_cell_length_c                   4.451(8)
_cell_volume                     88.2(3)
_cod_data_source_file            'data_MnOmelanie162039.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396619699.33-D290F29E9218B844.cif
_cod_original_cell_volume        88.18
_cod_original_formula_sum        'Mn1 O1'
_cod_database_code               1514237
Synthesis, structure characterization and magnetic properties of single crystal of dimanganese trioxide
Wang, Xiaofeng; Li, Guanghua; Chu, Qingxin; Liu, Xiaoyang; Feng, Shouhua; Gaodeng Xuexiao Huaxue Xuebao 28 (2007) 821–823; doi:

data_1514238
_publ_section_title
;
 Synthesis, structure characterization and magnetic properties of single
 crystal of dimanganese trioxide
;
_journal_coden_ASTM              KTHPDM
_journal_issue                   4
_journal_name_full               'Gaodeng Xuexiao Huaxue Xuebao'
_journal_page_first              821
_journal_page_last               823
_journal_volume                  28
_journal_year                    2007
_chemical_formula_structural     'Mn2 O3'
_chemical_formula_sum            'Mn2 O3'
_chemical_name_systematic        'Dimanganese(III) Oxide'
_space_group_IT_number           206
_symmetry_Int_Tables_number      206
_symmetry_space_group_name_Hall  '-I 2b 2c 3'
_symmetry_space_group_name_H-M   'I a -3'
_audit_creation_date             2008/08/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   9.4173(11)
_cell_length_b                   9.4173(11)
_cell_length_c                   9.4173(11)
_cell_volume                     835.18(17)
_refine_ls_R_factor_all          0.0659
_cod_data_source_file            'data_Mn2O3melanie159865.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396619770.06-D290F29E9218B844.cif
_cod_original_cell_volume        835.18
_cod_database_code               1514238
On the structural defects in synthetic gamma-(Mn O2)s
Hill, L. I.; Verbaere, A.; Journal of Solid State Chemistry 177 (2004) 4706–4723; doi:10.1016/j.jssc.2004.08.037

data_1514239
_publ_section_title
;
 On the structural defects in synthetic gamma-(Mn O2)s
;
_journal_coden_ASTM              JSSCBI
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              4706
_journal_page_last               4723
_journal_paper_doi               10.1016/j.jssc.2004.08.037
_journal_volume                  177
_journal_year                    2004
_chemical_formula_structural     'Mn O2'
_chemical_formula_sum            'Mn O2'
_chemical_name_systematic        'Manganese(IV) Oxide - Gamma'
_space_group_IT_number           12
_symmetry_Int_Tables_number      12
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_audit_creation_date             2006/04/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.5
_cell_angle_gamma                90.
_cell_formula_units_Z            6
_cell_length_a                   13.7
_cell_length_b                   2.867
_cell_length_c                   4.46
_cell_volume                     175.173
_cod_data_source_file            'data_MnO2melanie150462.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396619838.21-D290F29E9218B844.cif
_cod_original_cell_volume        175.17
_cod_original_formula_sum        'Mn1 O2'
_cod_database_code               1514239
Oxygen positional parameters of tetragonal Mn3 O4
Satomi, K.; Journal of the Physical Society of Japan 16 (1961) 258–265; doi:10.1143/JPSJ.16.258

data_1514240
_publ_section_title
;
 Oxygen positional parameters of tetragonal Mn3 O4
;
_journal_coden_ASTM              JUPSAU
_journal_name_full               'Journal of the Physical Society of Japan'
_journal_page_first              258
_journal_page_last               265
_journal_paper_doi               10.1143/JPSJ.16.258
_journal_volume                  16
_journal_year                    1961
_chemical_formula_structural     'Mn3 O4'
_chemical_formula_sum            'Mn3 O4'
_chemical_name_mineral           Hausmannite
_chemical_name_systematic        'Manganese Dimanganese(III) Oxide'
_space_group_IT_number           141
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  'I 4bw 2bw -1bw'
_symmetry_space_group_name_H-M   'I 41/a m d :1'
_audit_creation_date             2007/04/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.76
_cell_length_b                   5.76
_cell_length_c                   9.46
_cell_volume                     313.860
_cod_data_source_file            'data_Mn3O4melanie109250.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396619931.48-D290F29E9218B844.cif
_cod_original_cell_volume        313.86
_cod_original_sg_symbol_H-M      'I 41/a m d S'
_cod_database_code               1514240
High-pressure structural analysis of Mn3 O4
Moritomo, Y.; Ohishi, Y.; Kuriki, A.; Nishibori, E.; Takata, M.; Sakata, M.; Journal of the Physical Society of Japan 72 (2003) 765–766; doi:10.1143/JPSJ.72.765

data_1514241
_publ_section_title
;
 High-pressure structural analysis of Mn3 O4
;
_journal_issue                   3
_journal_name_full               'Journal of the Physical Society of Japan'
_journal_page_first              765
_journal_page_last               766
_journal_paper_doi               10.1143/JPSJ.72.765
_journal_volume                  72
_journal_year                    2003
_chemical_formula_structural     'Mn3 O4'
_chemical_formula_sum            'Mn3 O4'
_chemical_name_mineral           Hausmannite
_chemical_name_systematic        'Manganese Dimanganese(III) Oxide'
_space_group_IT_number           57
_symmetry_Int_Tables_number      57
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_audit_creation_date             2004/10/01
_audit_update_record             2006/04/01
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   2.8960(23)
_cell_length_b                   9.5081(56)
_cell_length_c                   9.2587(84)
_cell_volume                     254.9(3)
_refine_ls_R_factor_all          0.0043
_cod_data_source_file            'data_Mn3O4melanie097867.cif'
_cod_data_source_block
/var/www/cod/tmp/uploads/1396619997.83-D290F29E9218B844.cif
_cod_original_cell_volume        254.94
_cod_database_code               1514241
A powder neutron diffraction study of λ and γ manganese dioxide and of LiMn~2~O~4~
Fong, C.; Kennedy, B. J.; Elcombe, M. M.; Zeitschrift für Kristallographie - Crystalline Materials 209 (1994) 941–945; doi:10.1524/zkri.1994.209.12.941

data_8103498
_publ_section_title
;
 A powder neutron diffraction study of \l and \g manganese dioxide
 and of LiMn~2~O~4~
;
_journal_issue                   12
_journal_name_full
'Zeitschrift f\"ur Kristallographie - Crystalline Materials'
_journal_page_first              941
_journal_page_last               945
_journal_paper_doi               10.1524/zkri.1994.209.12.941
_journal_volume                  209
_journal_year                    1994
_chemical_formula_structural     'Mn O2'
_chemical_formula_sum            'Mn O2'
_chemical_name_mineral           Ramsdellite
_chemical_name_systematic        'Manganese Oxide - Gamma'
_space_group_IT_number           62
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2c 2n'
_symmetry_space_group_name_H-M   'P n a m'
_audit_creation_date             1996/04/22
_audit_update_record             2005/10/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.3229(11)
_cell_length_b                   4.4533(7)
_cell_length_c                   2.8482(3)
_cell_volume                     118.25(3)
_refine_ls_R_factor_all          0.0427
_cod_data_source_file            'data_MnO2melanie078331.cif'
_cod_data_source_block           1396620057.11-D290F29E9218B844.cif
_cod_original_cell_volume        118.25
_cod_original_formula_sum        'Mn1 O2'
_cod_database_code               8103498
Virtual Screening Identifies New Cocrystals of Nalidixic Acid
Grecu, Tudor; Adams, Harry; Hunter, Christopher A.; McCabe, James F.; Portell, Anna; Prohens, Rafel; Crystal Growth & Design 14 (2014) 1749–; doi:10.1021/cg401889h

data_4510284
_publ_section_title
;
 Virtual Screening Identifies New Cocrystals of Nalidixic Acid
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1749
_journal_paper_doi               10.1021/cg401889h
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C12 H12 N2 O3, 2(C8 H7 N)'
_chemical_formula_sum            'C28 H26 N4 O3'
_chemical_formula_weight         466.53
_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                96.0718(8)
_cell_angle_beta                 93.5031(11)
_cell_angle_gamma                91.5041(10)
_cell_formula_units_Z            2
_cell_length_a                   13.2492(2)
_cell_length_b                   10.82380(14)
_cell_length_c                   8.37998(10)
_cell_measurement_temperature    293
_cell_volume                     1192.12(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54175
_diffrn_source                   'rotating-anode X-ray tube'
_pd_char_colour                  colourless
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.013002
_pd_meas_2theta_range_max        69.98200
_pd_meas_2theta_range_min        2.01800
_pd_meas_number_of_points        5229
_pd_proc_2theta_range_inc        0.013002
_pd_proc_2theta_range_max        70.0211
_pd_proc_2theta_range_min        2.0571
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_prof_R_factor        4.6274
_pd_proc_ls_prof_wR_expected     1.0852
_pd_proc_ls_prof_wR_factor       7.5055
_pd_proc_wavelength              1.541840
_pd_spec_mounting                ' ?'
_refine_ls_goodness_of_fit_all   3.74
_refine_ls_number_parameters     113
_refine_ls_number_reflns         2522
_refine_ls_number_restraints     189
_refine_ls_R_I_factor            3.9217
_cod_data_source_file            cg401889h_si_002.cif
_cod_data_source_block           TUDOR-6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               4510284
_pd_proc_ls_prof_cr_factor       9.1483
_pd_proc_ls_prof_cwr_factor      12.4029
_pd_proc_ls_prof_cwr_expected    1.7933
_pd_proc_ls_prof_chi2            47.8361
_pd_proc_ls_prof_echi2           47.8361