LMucko/crystallography-open-database huggingface dataset:
Universal A-cation splitting in LiNbO3-type structure driven by intrapositional multivalent coupling.
Han, Yifeng; Zeng, Yijie; Hendrickx, Mylène; Hadermann, Joke; Stephens, Peter W.; Zhu, Chuanhui; Grams, Christoph Paul; Hemberger, Joachim; Frank, Corey E.; Li, Shufang; Wu, MeiXia; Retuerto, Maria; Croft, Mark; Walker, David; Yao, Dao-Xin; Greenblatt, Martha; Li, Man-Rong; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01814

data_4134624
_publ_section_title
;
 Universal A-cation splitting in LiNbO3-type structure driven by
 intrapositional multivalent coupling.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01814
_journal_year                    2020
_chemical_formula_sum            'Fe Nb O6 Zn2'
_chemical_formula_weight         375.53
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2019-10-17 deposited with the CCDC.	2020-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            6
_cell_length_a                   5.1739(2)
_cell_length_b                   5.1739(2)
_cell_length_c                   13.9856(1)
_cell_measurement_temperature    298
_cell_measurement_theta_max      53
_cell_measurement_theta_min      1
_cell_volume                     324.226(18)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Brookhaven National Synchrotron Light Source'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.70018
_exptl_crystal_description       powder
_cod_data_source_file            ja0c01814_si_003.cif
_cod_data_source_block           ZFNO
_cod_original_cell_volume        324.22(7)
_cod_original_sg_symbol_H-M      R3c
_cod_original_formula_sum        'Zn2 Fe1 Nb1 O6 '
_cod_database_code               4134624
_ccdc_publ_extra_info
;
Reason for no structure factor data deposited: 
powder
;
Universal A-cation splitting in LiNbO3-type structure driven by intrapositional multivalent coupling.
Han, Yifeng; Zeng, Yijie; Hendrickx, Mylène; Hadermann, Joke; Stephens, Peter W.; Zhu, Chuanhui; Grams, Christoph Paul; Hemberger, Joachim; Frank, Corey E.; Li, Shufang; Wu, MeiXia; Retuerto, Maria; Croft, Mark; Walker, David; Yao, Dao-Xin; Greenblatt, Martha; Li, Man-Rong; Journal of the American Chemical Society  (2020) –; doi:10.1021/jacs.0c01814

data_4134625
_publ_section_title
;
 Universal A-cation splitting in LiNbO3-type structure driven by
 intrapositional multivalent coupling.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c01814
_journal_year                    2020
_chemical_formula_sum            'Fe O6 Ta Zn2'
_chemical_formula_weight         463.58
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   'R 3 c :H'
_audit_update_record
;
2019-10-17 deposited with the CCDC.	2020-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.17022(1)
_cell_length_b                   5.17022(1)
_cell_length_c                   13.93338(6)
_cell_measurement_temperature    298
_cell_measurement_theta_max      53
_cell_measurement_theta_min      1
_cell_volume                     322.5560(16)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Brookhaven National Synchrotron Light Source'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.70018
_exptl_crystal_description       powder
_cod_data_source_file            ja0c01814_si_002.cif
_cod_data_source_block           ZFTO
_cod_original_cell_volume        322.557(2)
_cod_original_sg_symbol_H-M      R3c
_cod_original_formula_sum        'Zn2 Fe1 Ta1 O6'
_cod_database_code               4134625
_ccdc_publ_extra_info
;
Reason for no structure factor data deposited: 
Powder data
;
The Optical Resolution of 3-(2'-Hydroxy-2'-phenylethyl)-2-thiazolidinimine and the Crystal Structure of the (2R,3R)-O,O'-Dibenzoyl Hydrogen Tartrate Salt of the (S)-(+)-Enantiomer
Marthi, Katalin; Larsen, Sine; Acs, Maria; Balint, Jozsef; Fogassy, Elemer; Acta Chemica Scandinavica 49 (1995) 20–27; doi:10.3891/acta.chem.scand.49-0020

data_1557754
_publ_section_title
;
 The Optical Resolution of
 3-(2'-Hydroxy-2'-phenylethyl)-2-thiazolidinimine and the Crystal
 Structure of the (2R,3R)-O,O'-Dibenzoyl Hydrogen Tartrate Salt of the
 (S)-(+)-Enantiomer
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              20
_journal_page_last               27
_journal_paper_doi               10.3891/acta.chem.scand.49-0020
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C30 H32 N2 O10 S'
_chemical_formula_weight         612.64
_chemical_name_common
;
(S)-3-(2'-HYDROXY-2'-PHENYLETHYL)-2-THIAZOLIDINIMINIUM (2R,3R)-O,O'-DIBENZOYL 
HYDROGEN TARTRATE)
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.
_cell_angle_beta                 101.980(9)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   7.5831(9)
_cell_length_b                   12.5698(14)
_cell_length_c                   15.835(2)
_cell_volume                     1476.5(3)
_diffrn_ambient_temperature      122
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_exptl_absorpt_coefficient_mu    1.50
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_F_000             644
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_number_parameters     404
_refine_ls_number_reflns         6046
_refine_ls_R_factor_gt           0.0255
_refine_ls_wR_factor_ref         0.0710
_cod_data_source_file            Acta-Chem-Scand-1995-49-20.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1557754
Thermal Cis to Trans Isomerization of [PtCl2(C2H5CN)2] and Crystal Structures of the cis- and trans-Isomers
Svensson, Per; Lovqvist, Karin; Kukushkin, Vadim Yu.; Oskarsson, Ake; Acta Chemica Scandinavica 49 (1995) 72–75; doi:10.3891/acta.chem.scand.49-0072

data_1557757
_publ_section_title
;
 Thermal Cis to Trans Isomerization of [PtCl2(C2H5CN)2] and Crystal
 Structures of the cis- and trans-Isomers
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              72
_journal_page_last               75
_journal_paper_doi               10.3891/acta.chem.scand.49-0072
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C6 H10 Cl2 N2 Pt'
_chemical_formula_weight         376.15
_chemical_name_common
;
Cis-[PtCl2(C2H5CN)2]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 92.25(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.5195(5)
_cell_length_b                   9.5506(6)
_cell_length_c                   14.8293(11)
_cell_volume                     1064.16(13)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    13.778
_exptl_crystal_density_diffrn    2.348
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1786
_refine_ls_R_factor_gt           0.057
_refine_ls_wR_factor_gt          0.064
_cod_data_source_file            Acta-Chem-Scand-1995-49-72-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        1064.18(22)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557757
Thermal Cis to Trans Isomerization of [PtCl2(C2H5CN)2] and Crystal Structures of the cis- and trans-Isomers
Svensson, Per; Lovqvist, Karin; Kukushkin, Vadim Yu.; Oskarsson, Ake; Acta Chemica Scandinavica 49 (1995) 72–75; doi:10.3891/acta.chem.scand.49-0072

data_1557758
_publ_section_title
;
 Thermal Cis to Trans Isomerization of [PtCl2(C2H5CN)2] and Crystal
 Structures of the cis- and trans-Isomers
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              72
_journal_page_last               75
_journal_paper_doi               10.3891/acta.chem.scand.49-0072
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C6 H10 Cl2 N2 Pt'
_chemical_formula_weight         376.15
_chemical_name_common
;
Trans-[PtCl2(C2H5CN)2]
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 98.05(1)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   5.1359(6)
_cell_length_b                   9.3930(7)
_cell_length_c                   10.9410(9)
_cell_volume                     522.61(9)
_diffrn_ambient_temperature      298
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    14.028
_exptl_crystal_density_diffrn    2.390
_refine_ls_number_parameters     52
_refine_ls_number_reflns         910
_refine_ls_R_factor_gt           0.064
_refine_ls_wR_factor_gt          0.084
_cod_data_source_file            Acta-Chem-Scand-1995-49-72-2.cif
_cod_data_source_block           2
_cod_original_cell_volume        522.60(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557758
Preparation and Determination of the Absolute Configuration of Optically Active 9-Hydroxy-7-oxabicyclo[4.3.0]non-4-en-8-ones
Hibbs, David E.; Hursthouse, Michael B.; Knutsen, Lars J. S.; Malik, K. M. Abdul; Olivo, Horacio F.; Roberts, Stanley M.; Varley, David R.; Xiong, Hui; Acta Chemica Scandinavica 49 (1995) 122–127; doi:10.3891/acta.chem.scand.49-0122

data_1557778
_publ_section_title
;
 Preparation and Determination of the Absolute Configuration of Optically
 Active 9-Hydroxy-7-oxabicyclo[4.3.0]non-4-en-8-ones
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              122
_journal_page_last               127
_journal_paper_doi               10.3891/acta.chem.scand.49-0122
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C18 H17 F3 O5'
_chemical_formula_weight         370.32
_chemical_name_common
;
9-Hydroxy-7-oxabicyclo[4.3.0]non-4-en-8-ones
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                   6.8310(10)
_cell_length_b                   11.481(2)
_cell_length_c                   21.788(6)
_cell_volume                     1708.8(6)
_diffrn_ambient_temperature      140
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.125
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_F_000             768
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2577
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_gt          0.0673
_refine_ls_wR_factor_ref         0.0695
_cod_data_source_file            Acta-Chem-Scand-1995-49-122.cif
_cod_data_source_block           1
_cod_database_code               1557778
Synthesis and Crystal Structure of a Macrotricyclic Chelating Agent
Aasen, Arne Jorgen; Groth, Per; Carvalho, Joan F.; Varadarajan, John; Klaveness, Jo; Acta Chemica Scandinavica 49 (1995) 133–137; doi:10.3891/acta.chem.scand.49-0133

data_1557779
_publ_section_title
;
 Synthesis and Crystal Structure of a Macrotricyclic Chelating Agent
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              133
_journal_page_last               137
_journal_paper_doi               10.3891/acta.chem.scand.49-0133
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C40 H62 N10 O4'
_chemical_formula_weight         746.98
_chemical_name_common
;
7,23-dibenzy1-3,11,19,27-tetraoxo-
1,4,7,10,13,17,20,23,26,29-decaazatricyclo[27.3.2.213'17]hexatriacontane
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                94.44(2)
_cell_angle_beta                 100.84(2)
_cell_angle_gamma                94.26(2)
_cell_formula_units_Z            1
_cell_length_a                   8.352(2)
_cell_length_b                   10.195(2)
_cell_length_c                   12.064(3)
_cell_volume                     1001.7(4)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             404
_refine_ls_number_reflns         3588
_refine_ls_R_factor_gt           0.0427
_refine_ls_wR_factor_gt          0.0472
_cod_data_source_file            Acta-Chem-Scand-1995-49-133.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Said to be measured at low temperature without
giving any value for T
;
_cod_database_code               1557779
Crystal Structure and Magnetic Properties of Bis(mu-1-diethylamino-2-propanolato)bis(isothiocyanato)dicopper(II)
Valo, Jaana; Klinga, Martti; Mutikainen, Ilpo; Nasakkala, Matti; Acta Chemica Scandinavica 49 (1995) 248–252; doi:10.3891/acta.chem.scand.49-0248

data_1557780
_publ_section_title
;
 Crystal Structure and Magnetic Properties of
 Bis(mu-1-diethylamino-2-propanolato)bis(isothiocyanato)dicopper(II)
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              248
_journal_page_last               252
_journal_paper_doi               10.3891/acta.chem.scand.49-0248
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C8 H16 Cu N2 O S'
_chemical_formula_weight         251.8
_chemical_name_common
;
Bis(mu-1-diethylamino-2-propanolato)bis(isothiocyanato)dicopper(II)
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 103.67(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   8.007(2)
_cell_length_b                   15.059(3)
_cell_length_c                   9.555(2)
_cell_volume                     1119.5(5)
_diffrn_ambient_temperature      294
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    2.103
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_F_000             524
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1976
_refine_ls_R_factor_gt           0.034
_refine_ls_wR_factor_gt          0.035
_cod_data_source_file            Acta-Chem-Scand-1995-49-248.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Cell parameters at T = 113 K :
a = 7.993(2)
b = 14.853(3)
c = 9.457(2)
beta = 103.58(3)
;
_cod_original_cell_volume        1119.4(6)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557780
Photochemical Nitration by Tetranitromethane. Part XXII. Adducts as Precursors of Nitro Substitution Products from the Photolysis of 1-Methoxynaphthalene‒Tetranitromethane, Dehydrodimer Formation and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1-Methoxynaphthalene
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.; Acta Chemica Scandinavica 49 (1995) 253–264; doi:10.3891/acta.chem.scand.49-0253

data_1557781
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXII. Adducts as
 Precursors of Nitro Substitution Products from the Photolysis of
 1-Methoxynaphthalene--Tetranitromethane, Dehydrodimer Formation and the
 Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of
 1-Methoxynaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              253
_journal_page_last               264
_journal_paper_doi               10.3891/acta.chem.scand.49-0253
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C12 H9 N3 O7'
_chemical_formula_weight         307.22
_chemical_name_common
;
1-Methoxy-4-trinitromethylnaphthalene
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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            8
_cell_length_a                   10.245(2)
_cell_length_b                   13.647(2)
_cell_length_c                   18.168
_cell_volume                     2540.1(6)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.135
_exptl_crystal_density_diffrn    1.607
_refine_ls_number_reflns         1543
_refine_ls_R_factor_gt           0.037
_refine_ls_wR_factor_ref         0.078
_cod_data_source_file            Acta-Chem-Scand-1995-49-253-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
No standard deviation on the cell parameter c
in the paper
Lacking one C atom C8A' ???
;
_cod_original_cell_volume        2540.1(7)
_cod_database_code               1557781
Photochemical Nitration by Tetranitromethane. Part XXII. Adducts as Precursors of Nitro Substitution Products from the Photolysis of 1-Methoxynaphthalene‒Tetranitromethane, Dehydrodimer Formation and the Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of 1-Methoxynaphthalene
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Robinson, Ward T.; Acta Chemica Scandinavica 49 (1995) 253–264; doi:10.3891/acta.chem.scand.49-0253

data_1557782
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XXII. Adducts as
 Precursors of Nitro Substitution Products from the Photolysis of
 1-Methoxynaphthalene--Tetranitromethane, Dehydrodimer Formation and the
 Regiochemistry of Trinitromethanide Ion Attack on the Radical Cation of
 1-Methoxynaphthalene
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              253
_journal_page_last               264
_journal_paper_doi               10.3891/acta.chem.scand.49-0253
_journal_volume                  49
_journal_year                    1995
_chemical_formula_sum            'C22 H18 O2'
_chemical_formula_weight         314.36
_chemical_name_common
;
4,4'-Dimethoxy-1,1'-binaphthalene
;
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 107.91(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   25.902(7)
_cell_length_b                   6.463(2)
_cell_length_c                   9.572(3)
_cell_volume                     1524.7(8)
_diffrn_ambient_temperature      132
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.086
_exptl_crystal_density_diffrn    1.369
_refine_ls_number_reflns         435
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_ref         0.093
_cod_data_source_file            Acta-Chem-Scand-1995-49-253-2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1557782
Riesite, a New High Pressure Polymorph of TiO2 from the Ries Impact Structure
Oliver Tschauner; Chi Ma; Antonio Lanzirotti; Matthew G. Newville; Minerals 10 (2020) 78–; doi:10.3390/min10010078

data_1557789
_publ_section_title
;
 Riesite, a New High Pressure Polymorph of TiO2 from the Ries Impact
 Structure
;
_journal_name_full               Minerals
_journal_page_first              78
_journal_paper_doi               10.3390/min10010078
_journal_volume                  10
_journal_year                    2020
_chemical_formula_sum            'O2 Ti'
_chemical_formula_weight         79.87
_chemical_name_common
;
Riesite
IMA-2015-110
;
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 90.59(8)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.519(3)
_cell_length_b                   5.503(8)
_cell_length_c                   4.888(2)
_cell_volume                     121.5(2)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         synchrotron
_diffrn_radiation_wavelength     0.6199
_exptl_absorpt_coefficient_mu    4.255
_exptl_crystal_density_diffrn    4.363
_exptl_crystal_F_000             152
_pd_proc_ls_prof_R_factor        0.051
_pd_proc_ls_prof_wR_factor       0.068
_refine_ls_R_Fsqd_factor         0.078
_refine_ls_R_I_factor            0.096
_cod_data_source_file            Minerals-2020-10-78.cif
_cod_data_source_block           1
_cod_depositor_comments
;
high-pressure polymorph of TiO2 from the Ries impact
structure, Germany
;
_cod_original_cell_volume        121.6(2)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               1557789