LMucko/crystallography-open-database huggingface dataset:
4,4'-Dichlorobiphenyl: crystal packing in para-substituted biphenyls
Brock, C. P.; Kuo, M. S.; Levy, H. A.; Acta Crystallographica Section B 34 (1978) 981–985; doi:10.1107/S0567740878004586

data_5000023
_publ_section_title
;
 4,4'-Dichlorobiphenyl: crystal packing in para-substituted biphenyls
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              981
_journal_page_last               985
_journal_paper_doi               10.1107/S0567740878004586
_journal_volume                  34
_journal_year                    1978
_chemical_formula_sum            'C12 H8 Cl2'
_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                 96.23(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.780(4)
_cell_length_b                   13.740(4)
_cell_length_c                   9.682(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               5000023
Decachlorobiphenyl, C~12~Cl~10~: the crystal and molecular structure
Pedersen, B.; Acta Crystallographica Section B 31 (1975) 2931–2933; doi:10.1107/S0567740875009314

data_5000024
_publ_section_title
;
 Decachlorobiphenyl, C~12~Cl~10~: the crystal and molecular structure
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              2931
_journal_page_last               2933
_journal_paper_doi               10.1107/S0567740875009314
_journal_volume                  31
_journal_year                    1975
_chemical_formula_sum            'C12 Cl10'
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      60
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.372(2)
_cell_length_b                   10.497(3)
_cell_length_c                   11.992(2)
_cod_database_code               5000024
X-ray Diffraction Studies of Chlorinated Dibenzo-p-dioxins
Boer, F. P.; Neuman, M. A.; van Remoortere, F. P.; North, P. P.; Rinn, H. W.; Chlorodioxins ‒ Origin and Fate 120 (1973) 14–25; doi:10.1021/ba-1973-0120.ch003

data_5000025
_publ_section_title
;
 X-ray Diffraction Studies of Chlorinated Dibenzo-p-dioxins
;
_journal_name_full               'Chlorodioxins -- Origin and Fate'
_journal_page_first              14
_journal_page_last               25
_journal_paper_doi               10.1021/ba-1973-0120.ch003
_journal_volume                  120
_journal_year                    1973
_chemical_formula_moiety         'C12 H4 Cl4 O2'
_chemical_formula_sum            'C12 H4 Cl4 O2'
_chemical_name_systematic        2,3,7,8-Tetrachloro-dibenzo-p-dioxin
_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                94.14(2)
_cell_angle_beta                 95.20(4)
_cell_angle_gamma                92.77(4)
_cell_formula_units_Z            2
_cell_length_a                   3.783(3)
_cell_length_b                   9.975(9)
_cell_length_c                   15.639(15)
_cell_volume                     585.287
_diffrn_ambient_temperature      ?
_exptl_crystal_density_diffrn    1.827
_refine_ls_R_factor_gt           3.6
_refine_ls_wR_factor_gt          3.6
_cod_database_code               5000025
The crystal structure of creatine monohydrate
Jensen, L. H.; Acta Crystallographica 8 (1955) 237–240; doi:10.1107/S0365110X55000789

data_5000026
_publ_section_title
;
 The crystal structure of creatine monohydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica'
_journal_page_first              237
_journal_page_last               240
_journal_paper_doi               10.1107/S0365110X55000789
_journal_volume                  8
_journal_year                    1955
_chemical_formula_moiety         'C4 H9 N3 O2,H2 O1'
_chemical_formula_sum            'C4 H11 N3 O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 108.8
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.52
_cell_length_b                   5.03
_cell_length_c                   12.18
_cell_volume                     726.121
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000026
Structures of strychnine (I), C~21~H~22~N~2~O~2~, and a solvate of brucine (II), C~23~H~26~N~2~O~4~.C~2~H~6O~.2H~2~O
Glover, S. S. B.; Gould, R. O.; Walkinshaw, M. D.; Acta Crystallographica Section C 41 (1985) 990–994; doi:10.1107/S0108270185006308

data_5000027
_publ_section_title
;
 Structures of strychnine (I), C~21~H~22~N~2~O~2~, and a solvate of
 brucine (II), C~23~H~26~N~2~O~4~.C~2~H~6O~.2H~2~O
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              990
_journal_page_last               994
_journal_paper_doi               10.1107/S0108270185006308
_journal_volume                  41
_journal_year                    1985
_chemical_formula_sum            'C21 H22 N2 O2'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.267(2)
_cell_length_b                   11.892(11)
_cell_length_c                   12.105(4)
_cod_database_code               5000027
The Crystal Structure of Bistrichloromethylcarbonate, Triphosgene
Sørensen, Alex Mehlsen; Acta Chemica Scandinavica 25 (1971) 169–174; doi:10.3891/acta.chem.scand.25-0169

data_5000028
_publ_section_title
;
 The Crystal Structure of Bistrichloromethylcarbonate, Triphosgene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              169
_journal_page_last               174
_journal_paper_doi               10.3891/acta.chem.scand.25-0169
_journal_volume                  25
_journal_year                    1971
_chemical_formula_sum            'C3 Cl6 O3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.7(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.824(8)
_cell_length_b                   8.879(4)
_cell_length_c                   11.245(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000028
Structural Studies of Metabolic Products of Dopamine. III. Crystal and Molecular Structure of (-)-Adrenaline
Andersen, A. M.; Acta Chemica Scandinavica  (1975) 239–244; doi:10.3891/acta.chem.scand.29b-0239

data_5000029
_publ_section_title
;
 Structural Studies of Metabolic Products of Dopamine.
 III. Crystal and Molecular Structure of (-)-Adrenaline
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              239
_journal_page_last               244
_journal_paper_doi               10.3891/acta.chem.scand.29b-0239
_journal_volume                  29B
_journal_year                    1975
_chemical_formula_sum            'C9 H13 N O3'
_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
_cell_angle_beta                 98.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.873(2)
_cell_length_b                   6.790(2)
_cell_length_c                   8.638(2)
_cod_original_sg_symbol_H-M      'P 21'
_cod_original_formula_sum        'C9 H13 N1 O3'
_cod_database_code               5000029
Precigoux, G.; Hospital, M.; van den Bosche, G.; Crystal Structure Communications 2 (1973) 435–439; doi:

data_5000030
_journal_name_full               'Crystal Structure Communications'
_journal_page_first              435
_journal_page_last               439
_journal_volume                  2
_journal_year                    1973
_chemical_formula_sum            'C19 H30 O3'
_chemical_name_common            testosterone
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.966(6)
_cell_length_b                   13.609(6)
_cell_length_c                   7.952(4)
_cod_database_code               5000030
Structure cristalline et moleculaire de l'oestradiol hemihydrate
Busetta, B.; Hospital, M.; Acta Crystallographica Section B 28 (1972) 560–567; doi:10.1107/S0567740872002754

data_5000031
_publ_section_title
;
 Structure cristalline et moleculaire de l'oestradiol hemihydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              560
_journal_page_last               567
_journal_paper_doi               10.1107/S0567740872002754
_journal_volume                  28
_journal_year                    1972
_chemical_formula_sum            'C18 H25 O2.499'
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      18
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.055(3)
_cell_length_b                   19.280(3)
_cell_length_c                   6.630(2)
_cod_database_code               5000031
Structure cristallines et moleculaires de trois formes polymorphes de l'oestrone
Busetta, B.; Courseille, C.; Hospital, M.; Acta Crystallographica Section B 29 (1973) 298–313; doi:10.1107/S0567740873002384

data_5000032
_publ_section_title
;
 Structure cristallines et moleculaires de trois formes polymorphes
 de l'oestrone
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              298
_journal_page_last               313
_journal_paper_doi               10.1107/S0567740873002384
_journal_volume                  29
_journal_year                    1973
_chemical_formula_sum            'C18 H22 O2'
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.043(5)
_cell_length_b                   18.424(5)
_cell_length_c                   7.787(5)
_cod_database_code               5000032
Crystal morphology of ibuprofen predicted from single-crystal pulsed neutron diffraction data
Shankland, Norman; Florence, Alastair J.; Cox, Philip J.; Sheen, David B.; Love, Steve W.; Stewart, Neil S.; Wilson, Chick C.; Chemical Communications  (1996) 855–856; doi:10.1039/CC9960000855

data_5000033
_publ_section_title
;
 Crystal morphology of ibuprofen predicted from single-crystal pulsed
 neutron diffraction data
;
_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              855
_journal_page_last               856
_journal_paper_doi               10.1039/CC9960000855
_journal_year                    1996
_chemical_formula_sum            'C13 H18 O2'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.70(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.397(8)
_cell_length_b                   7.818(4)
_cell_length_c                   10.506(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000033
Structure redetermination and packing analysis of aspirin crystal
Kim, Y.; Machida, K.; Taga, T.; Osaki, K.; Chemical & pharmaceutical bulletin 33 (1985) 2641–2647; doi:

data_5000034
_publ_section_title
;
 Structure redetermination and packing analysis of aspirin crystal
;
_journal_issue                   7
_journal_name_full               'Chemical & pharmaceutical bulletin'
_journal_page_first              2641
_journal_page_last               2647
_journal_volume                  33
_journal_year                    1985
_chemical_formula_sum            'C9 H8 O4'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.68(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.430(1)
_cell_length_b                   6.591(1)
_cell_length_c                   11.395(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               5000034
Crystal structures of quartz and magnesium germanate by profile analysis of synchrotron-radiation high-resolution powder data.
Will, G; Bellotto, M; Parrish, W; Hart, M; Journal of Applied Crystallography 21 (1988) 182–191; doi:10.1107/S0021889887011567

data_5000035
_publ_section_title
;
Crystal structures of quartz and magnesium germanate by profile
analysis of synchrotron-radiation high-resolution powder data.
;
_journal_name_full               'Journal of Applied Crystallography'
_journal_page_first              182
_journal_page_last               191
_journal_paper_doi               10.1107/S0021889887011567
_journal_volume                  21
_journal_year                    1988
_chemical_formula_structural     'Si O2'
_chemical_formula_sum            'O2 Si'
_chemical_name_mineral           Quartz
_chemical_name_systematic        'Silicon oxide'
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   4.91239(4)
_cell_length_b                   4.91239(4)
_cell_length_c                   5.40385(7)
_cell_volume                     112.9
_refine_ls_R_factor_all          0.022
_cod_database_code               5000035
Crystal structure refinements of magnesite, calcite, rhodochrosite, siderite, smithonite, and dolomite, with discussion of some aspects of the stereochemistry of calcite type carbonates
Effenberger, H.; Mereiter, K.; Zemann, J.; Zeitschrift für Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie 156 (1981) 233–243; doi:10.1524/zkri.1981.156.3-4.233

data_5000036
_publ_section_title
;
 Crystal structure refinements of magnesite, calcite, rhodochrosite, siderite,
 smithonite, and dolomite, with discussion of some aspects of the
 stereochemistry of calcite type carbonates
;
_journal_coden_ASTM              ZEKRDZ
_journal_name_full
;
 Zeitschrift f\"ur Kristallographie, Kristallgeometrie, Kristallphysik,
 Kristallchemie
;
_journal_page_first              233
_journal_page_last               243
_journal_paper_doi               10.1524/zkri.1981.156.3-4.233
_journal_volume                  156
_journal_year                    1981
_chemical_formula_sum            'C Fe O3'
_chemical_name_mineral           Siderite
_chemical_name_systematic        'Iron carbonate'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   4.6916(4)
_cell_length_b                   4.6916(4)
_cell_length_c                   15.3796(16)
_cell_volume                     293.2
_exptl_crystal_density_meas      3.9
_cod_depositor_comments
;
 Updating bibliography and adding the summary chemical formula.

 Antanas Vaitkus,
 2018-07-06
;
_cod_original_sg_symbol_H-M      'R -3 c H'
_cod_database_code               5000036
Brostigen, G; Kjekshus, A; Romming, C; Acta Chemica Scandinavica (1-27,1973-42,1988) 27 (1973) 2791–2796; doi:10.3891/acta.chem.scand.27-2791

data_5000037
_journal_name_full
;
Acta Chemica Scandinavica (1-27,1973-42,1988)
;
_journal_page_first              2791
_journal_page_last               2796
_journal_paper_doi               10.3891/acta.chem.scand.27-2791
_journal_volume                  27
_journal_year                    1973
_chemical_name_mineral           Marcasite
_chemical_name_systematic        'Iron persulfide'
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      58
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.443
_cell_length_b                   5.424
_cell_length_c                   3.386
_cell_volume                     81.6
_exptl_crystal_density_meas      4.89
_refine_ls_R_factor_all          0.0561
_cod_database_code               5000037
Neutron powder investigation of tetragonal and cubic stabilized zirconia, TZP and CSZ, at temperatures up to 1400 K
Martin, U; Boysen, H; Frey, F; Acta Crystallographica Section B 49 (1993) 403–413; doi:10.1107/S0108768192011297

data_5000038
_publ_section_title
;
Neutron powder investigation of tetragonal and cubic stabilized
zirconia, TZP and CSZ, at temperatures up to 1400 K
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              403
_journal_page_last               413
_journal_paper_doi               10.1107/S0108768192011297
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'O2 Zr'
_chemical_name_mineral           Arkelite
_chemical_name_systematic        'Zirconium oxide (1/2.12)'
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      225
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.1291(8)
_cell_length_b                   5.1291(8)
_cell_length_c                   5.1291(8)
_cell_volume                     134.9
_refine_ls_R_factor_all          0.051
_cod_database_code               5000038
A refinement of the crystal structure of gypsum CaSO~4~.2H~2~O
Cole, W. F.; Lancucki, C. J.; Acta Crystallographica, Section B: Structural Crystallography and Crystal Chemistry 30 (1974) 921–929; doi:10.1107/S0567740874004055

data_5000039
_publ_section_title
;
 A refinement of the crystal structure of gypsum CaSO~4~.2H~2~O
;
_journal_coden_ASTM              ACBCAR
_journal_issue                   4
_journal_name_full
;
 Acta Crystallographica, Section B: Structural Crystallography
 and Crystal Chemistry
;
_journal_page_first              921
_journal_page_last               929
_journal_paper_doi               10.1107/S0567740874004055
_journal_volume                  30
_journal_year                    1974
_chemical_formula_moiety         'S O4 2-, Ca 2+, H2 O'
_chemical_formula_sum            'Ca H4 O6 S'
_chemical_name_mineral           Gypsum
_chemical_name_systematic        'Calcium sulfate dihydrate'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-I 2yc'
_symmetry_space_group_name_H-M   'I 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 118.60(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.670(2)
_cell_length_b                   15.201(2)
_cell_length_c                   6.533(2)
_cell_volume                     494.4
_exptl_crystal_density_meas      2.31
_refine_ls_R_factor_all          0.011
_cod_depositor_comments
;
 Adding the _chemical_formula_sum and _chemical_formula_moiety data items.
 Removing the dummy hydrogen atom 'H1+'.

 Antanas Vaitkus,
 2017-08-16
;
_cod_database_code               5000039
The crystal structure of anhydrite (Ca S O4)
Cheng, G C H; Zussman, J; Acta Crystallographica (1,1948-23,1967) 16 (1963) 767–769; doi:10.1107/S0365110X63001997

data_5000040
_publ_section_title
;
The crystal structure of anhydrite (Ca S O4)
;
_journal_name_full               'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first              767
_journal_page_last               769
_journal_paper_doi               10.1107/S0365110X63001997
_journal_volume                  16
_journal_year                    1963
_chemical_compound_source        Madagascar
_chemical_formula_structural     'Ca S O4'
_chemical_formula_sum            'Ca O4 S'
_chemical_name_mineral           Anhydrite
_chemical_name_systematic        'Calcium sulfate'
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      63
_symmetry_space_group_name_Hall  '-A 2a 2a'
_symmetry_space_group_name_H-M   'A m m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.991
_cell_length_b                   6.996
_cell_length_c                   6.238
_cell_volume                     305.1
_database_code_amcsd             0020853
_exptl_crystal_density_diffrn    2.964
_refine_ls_R_factor_all          0.11
_cod_database_code               5000040
Sudarsanan, K; Mackie, P E; Young, R A; Materials Research Bulletin 7 (1972) 1331–1338; doi:10.1016/0025-5408(72)90113-4

data_5000041
_journal_name_full               'Materials Research Bulletin'
_journal_page_first              1331
_journal_page_last               1338
_journal_paper_doi               10.1016/0025-5408(72)90113-4
_journal_volume                  7
_journal_year                    1972
_chemical_name_mineral           Fluorapatite
_chemical_name_systematic        'Calcium tris(phosphate) fluoride'
_space_group_IT_number           176
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      176
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   9.363(2)
_cell_length_b                   9.363(2)
_cell_length_c                   6.878(2)
_cell_volume                     522.2
_refine_ls_R_factor_all          0.029
_cod_database_code               5000041