LMucko/crystallography-open-database huggingface dataset:
Above-Room-Temperature LiNbO3-Type Polar Magnet Stabilized by Chemical and Physical Pressure
Han, Yifeng; Zhu, Chuanhui; Peng, Yi; Li, Shufang; Wu, MeiXia; Zhao, Shuang; Deng, Zheng; Jin, Changqing; Du, Wei; Walker, David; Li, Man-Rong; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b05051

data_4003473
_publ_section_title
;
 Above-Room-Temperature LiNbO3-Type Polar Magnet Stabilized by Chemical
 and Physical Pressure
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b05051
_journal_year                    2020
_chemical_formula_sum            'Fe0.28 Li0.43 Mn0.57 Nb0.72 O3'
_chemical_formula_weight         164.9
_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
;
2019-11-29 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.23421(3)
_cell_length_b                   5.23421(3)
_cell_length_c                   13.9150(1)
_cell_measurement_temperature    298
_cell_measurement_theta_max      53
_cell_measurement_theta_min      1
_cell_volume                     330.154(4)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Shanghai Synchrotron Radiation Facility'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6900
_exptl_crystal_description       powder
_cod_data_source_file            cm9b05051_si_005.cif
_cod_data_source_block           LNOMFNO4
_cod_original_cell_volume        330.156(5)
_cod_original_sg_symbol_H-M      R3c
_cod_original_formula_sum        'Li0.43 Mn0.57 Fe0.28 Nb0.72 O3 '
_cod_database_code               4003473
_ccdc_publ_extra_info
;
Reason for no structure factor data deposited: 
powder
;
Above-Room-Temperature LiNbO3-Type Polar Magnet Stabilized by Chemical and Physical Pressure
Han, Yifeng; Zhu, Chuanhui; Peng, Yi; Li, Shufang; Wu, MeiXia; Zhao, Shuang; Deng, Zheng; Jin, Changqing; Du, Wei; Walker, David; Li, Man-Rong; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b05051

data_4003474
_publ_section_title
;
 Above-Room-Temperature LiNbO3-Type Polar Magnet Stabilized by Chemical
 and Physical Pressure
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b05051
_journal_year                    2020
_chemical_formula_sum            'Fe0.23 Li0.54 Mn0.46 Nb0.77 O3'
_chemical_formula_weight         161.5
_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
;
2019-11-29 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.22485(3)
_cell_length_b                   5.22485(3)
_cell_length_c                   13.9028(1)
_cell_measurement_temperature    298
_cell_measurement_theta_max      53
_cell_measurement_theta_min      1
_cell_volume                     328.686(4)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Shanghai Synchrotron Radiation Facility'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6900
_exptl_crystal_description       powder
_cod_data_source_file            cm9b05051_si_004.cif
_cod_data_source_block           LNOMFNO3
_cod_original_cell_volume        328.687(6)
_cod_original_sg_symbol_H-M      R3c
_cod_original_formula_sum        'Li0.54 Mn0.46 Fe0.23 Nb0.77 O3 '
_cod_database_code               4003474
_ccdc_publ_extra_info
;
Reason for no structure factor data deposited: 
powder
;
Above-Room-Temperature LiNbO3-Type Polar Magnet Stabilized by Chemical and Physical Pressure
Han, Yifeng; Zhu, Chuanhui; Peng, Yi; Li, Shufang; Wu, MeiXia; Zhao, Shuang; Deng, Zheng; Jin, Changqing; Du, Wei; Walker, David; Li, Man-Rong; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b05051

data_4003475
_publ_section_title
;
 Above-Room-Temperature LiNbO3-Type Polar Magnet Stabilized by Chemical
 and Physical Pressure
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b05051
_journal_year                    2020
_chemical_formula_sum            'Fe0.17 Li0.67 Mn0.33 Nb0.83 O3'
_chemical_formula_weight         157.5
_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
;
2019-11-29 deposited with the CCDC.	2019-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   5.19699(1)
_cell_length_b                   5.19699(1)
_cell_length_c                   13.87683(4)
_cell_measurement_temperature    298
_cell_measurement_theta_max      53
_cell_measurement_theta_min      1
_cell_volume                     324.5822(13)
_diffrn_ambient_temperature      298
_diffrn_measurement_device_type  'Shanghai Synchrotron Radiation Facility'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6900
_exptl_crystal_description       powder
_cod_data_source_file            cm9b05051_si_003.cif
_cod_data_source_block           LNOMFNO2
_cod_original_cell_volume        324.583(2)
_cod_original_sg_symbol_H-M      R3c
_cod_original_formula_sum        'Li0.67 Mn0.33 Fe0.17 Nb0.83 O3 '
_cod_database_code               4003475
_ccdc_publ_extra_info
;
Reason for no structure factor data deposited: 
powder
;
Lithium Aluminium Borate, LiAl7B4O17
Ahman, Johan; Svensson, Goran; Grins, Jekabs; Acta Chemica Scandinavica 51 (1997) 1045–1050; doi:10.3891/acta.chem.scand.51-1045

data_1557307
_publ_section_title
;
 Lithium Aluminium Borate, LiAl7B4O17
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1045
_journal_page_last               1050
_journal_paper_doi               10.3891/acta.chem.scand.51-1045
_journal_volume                  51
_journal_year                    1997
_chemical_formula_moiety         'Al14 B8 Li1.04 O34, 2.96(Li)'
_chemical_formula_sum            'Al7 B4 Li O17'
_chemical_formula_weight         511.045
_chemical_name_common            LiAl7B4O17
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.5454(7)
_cell_length_b                   10.5454(7)
_cell_length_c                   5.6246(4)
_cell_volume                     625.49(7)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.686
_exptl_crystal_density_diffrn    2.75
_exptl_crystal_F_000             506
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_number_parameters     49
_refine_ls_number_reflns         520
_refine_ls_R_factor_gt           0.039
_refine_ls_wR_factor_gt          0.117
_cod_data_source_file            Acta-Chem-Scand-1997-51-1045.cif
_cod_data_source_block           1
_cod_original_cell_volume        625.49(9)
_cod_database_code               1557307
Structural Characterization of Closely Related Mononuclear CuII Complexes of 5-Nitrosooxime Pyrimidines. A Combined X-Ray and EPR Study
Kivekas, Raikko; Pajunen, Aarne; Colacio, Enrique; Dominguez-Vera, Jose M.; Moreno, Jose Maria; Romerosa, Antonio; Acta Chemica Scandinavica 51 (1997) 1051–1057; doi:10.3891/acta.chem.scand.51-1051

data_1557308
_publ_section_title
;
 Structural Characterization of Closely Related Mononuclear CuII Complexes
 of 5-Nitrosooxime Pyrimidines. A Combined X-Ray and EPR Study
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1051
_journal_page_last               1057
_journal_paper_doi               10.3891/acta.chem.scand.51-1051
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C16 H19 Cl Cu N6 O9'
_chemical_formula_weight         538.36
_chemical_name_common
;
[Cu(1L)(bipy)(H2O)]ClO4.H2O
;
_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                 93.49(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   7.915(2)
_cell_length_b                   13.165(3)
_cell_length_c                   20.065(4)
_cell_volume                     2086.9(8)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    1.239
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_F_000             1100
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_number_parameters     314
_refine_ls_number_reflns         1965
_refine_ls_R_factor_gt           0.0743
_refine_ls_wR_factor_gt          0.1581
_cod_data_source_file            Acta-Chem-Scand-1997-51-1051-1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The paper contains selected atomic coordinates...!
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1557308
Structural Characterization of Closely Related Mononuclear CuII Complexes of 5-Nitrosooxime Pyrimidines. A Combined X-Ray and EPR Study
Kivekas, Raikko; Pajunen, Aarne; Colacio, Enrique; Dominguez-Vera, Jose M.; Moreno, Jose Maria; Romerosa, Antonio; Acta Chemica Scandinavica 51 (1997) 1051–1057; doi:10.3891/acta.chem.scand.51-1051

data_1557309
_publ_section_title
;
 Structural Characterization of Closely Related Mononuclear CuII Complexes
 of 5-Nitrosooxime Pyrimidines. A Combined X-Ray and EPR Study
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1051
_journal_page_last               1057
_journal_paper_doi               10.3891/acta.chem.scand.51-1051
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C36 H40 Cl2 Cu2 N10 O18'
_chemical_formula_weight         1098.76
_chemical_name_common
;
[Cu(3L)(biPy)(EtOH)][Cu(3L)(ClO4)(biPy)(EtOH)]ClO4
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 101.18(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   16.187(9)
_cell_length_b                   12.811(7)
_cell_length_c                   21.501(9)
_cell_volume                     4374(4)
_diffrn_ambient_temperature      173
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.183
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_F_000             2248
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_number_parameters     625
_refine_ls_number_reflns         4035
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_gt          0.1738
_cod_data_source_file            Acta-Chem-Scand-1997-51-1051-2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The paper contains selected atomic coordinates...!
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1557309
Structural Characterization of Closely Related Mononuclear CuII Complexes of 5-Nitrosooxime Pyrimidines. A Combined X-Ray and EPR Study
Kivekas, Raikko; Pajunen, Aarne; Colacio, Enrique; Dominguez-Vera, Jose M.; Moreno, Jose Maria; Romerosa, Antonio; Acta Chemica Scandinavica 51 (1997) 1051–1057; doi:10.3891/acta.chem.scand.51-1051

data_1557310
_publ_section_title
;
 Structural Characterization of Closely Related Mononuclear CuII Complexes
 of 5-Nitrosooxime Pyrimidines. A Combined X-Ray and EPR Study
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1051
_journal_page_last               1057
_journal_paper_doi               10.3891/acta.chem.scand.51-1051
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C16 H15 Cl Cu N5 O4.5'
_chemical_formula_weight         448.32
_chemical_name_common
;
[Cu(3L)Cl(bipy)].0.5H2O
;
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            16
_cell_length_a                   13.813(5)
_cell_length_b                   40.529(14)
_cell_length_c                   12.404(4)
_cell_volume                     6944(4)
_diffrn_ambient_temperature      293
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.451
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_F_000             3648
_refine_ls_goodness_of_fit_ref   0.757
_refine_ls_number_parameters     340
_refine_ls_number_reflns         1693
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_gt          0.1140
_cod_data_source_file            Acta-Chem-Scand-1997-51-1051-3.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The paper contains selected atomic coordinates...!
;
_cod_database_code               1557310
Photochemical Nitration by Tetranitromethane. Part XLI. Addition Ipso to a Methoxy Group and the Effect of Methanol in the Photochemical Reaction between 1,4-Dimethoxynaphthalene and Tetranitromethane
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Thompson, Rewi S.; Robinson, Ward T.; Acta Chemica Scandinavica 51 (1997) 1066–1077; doi:10.3891/acta.chem.scand.51-1066

data_1557316
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XLI. Addition Ipso to
 a Methoxy Group and the Effect of Methanol in the Photochemical Reaction
 between 1,4-Dimethoxynaphthalene and Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1066
_journal_page_last               1077
_journal_paper_doi               10.3891/acta.chem.scand.51-1066
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C13 H11 N3 O8'
_chemical_formula_weight         337.25
_chemical_name_common
;
1,4-Dimethoxy-2-trinitromethylnaphthalene
;
_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                83.74(1)
_cell_angle_beta                 78.33(3)
_cell_angle_gamma                82.99(3)
_cell_formula_units_Z            2
_cell_length_a                   7.378(3)
_cell_length_b                   9.562(2)
_cell_length_c                   9.976(2)
_cell_volume                     681.5(3)
_diffrn_ambient_temperature      158
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.139
_exptl_crystal_density_diffrn    1.643
_refine_ls_number_reflns         1704
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_gt          0.1048
_cod_data_source_file            Acta-Chem-Scand-1997-51-1066-1.cif
_cod_data_source_block           1
_cod_database_code               1557316
Photochemical Nitration by Tetranitromethane. Part XLI. Addition Ipso to a Methoxy Group and the Effect of Methanol in the Photochemical Reaction between 1,4-Dimethoxynaphthalene and Tetranitromethane
Butts, Craig P.; Eberson, Lennart; Hartshorn, Michael P.; Persson, Ola; Thompson, Rewi S.; Robinson, Ward T.; Acta Chemica Scandinavica 51 (1997) 1066–1077; doi:10.3891/acta.chem.scand.51-1066

data_1557317
_publ_section_title
;
 Photochemical Nitration by Tetranitromethane. Part XLI. Addition Ipso to
 a Methoxy Group and the Effect of Methanol in the Photochemical Reaction
 between 1,4-Dimethoxynaphthalene and Tetranitromethane
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1066
_journal_page_last               1077
_journal_paper_doi               10.3891/acta.chem.scand.51-1066
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C12 H8 N2 O6'
_chemical_formula_weight         276.20
_chemical_name_common
;
4-Methoxy-2-(dinitromethylene)-1(2H)-naphthalenone 
;
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   19.104(4)
_cell_length_b                   10.799(3)
_cell_length_c                   5.419(3)
_cell_volume                     1118.0(7)
_diffrn_ambient_temperature      158
_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    1.641
_refine_ls_number_reflns         630
_refine_ls_R_factor_gt           0.0462
_refine_ls_wR_factor_gt          0.1150
_cod_data_source_file            Acta-Chem-Scand-1997-51-1066-2.cif
_cod_data_source_block           1
_cod_database_code               1557317
Dimerization of Cyclopropanecarbonitrile Mediated by Grignard Reagents. Formation of Highly Substituted Pyridines
Kolsaker, Per; Songe, Pal; Romming, Christian; Acta Chemica Scandinavica 51 (1997) 1104–1111; doi:10.3891/acta.chem.scand.51-1104

data_1557318
_publ_section_title
;
 Dimerization of Cyclopropanecarbonitrile Mediated by Grignard Reagents.
 Formation of Highly Substituted Pyridines
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1104
_journal_page_last               1111
_journal_paper_doi               10.3891/acta.chem.scand.51-1104
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C16 H17 N5'
_chemical_formula_weight         279.34
_chemical_name_common
;
2-Amino-3-cyano-5-(3,3-dicyanopropyl)-6-cyclopropyl-4-ethylpyridine
;
_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                98.31(1)
_cell_angle_beta                 99.77(1)
_cell_angle_gamma                109.24(2)
_cell_formula_units_Z            2
_cell_length_a                   8.118(1)
_cell_length_b                   9.890(2)
_cell_length_c                   10.266(2)
_cell_volume                     748.9(3)
_diffrn_ambient_temperature      138
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.073
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             296
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_number_parameters     258
_refine_ls_number_reflns         3603
_refine_ls_R_factor_gt           0.047
_refine_ls_wR_factor_ref         0.135
_cod_data_source_file            Acta-Chem-Scand-1997-51-1104-1.cif
_cod_data_source_block           1
_cod_original_cell_volume        748.9(2)
_cod_database_code               1557318
Dimerization of Cyclopropanecarbonitrile Mediated by Grignard Reagents. Formation of Highly Substituted Pyridines
Kolsaker, Per; Songe, Pal; Romming, Christian; Acta Chemica Scandinavica 51 (1997) 1104–1111; doi:10.3891/acta.chem.scand.51-1104

data_1557319
_publ_section_title
;
 Dimerization of Cyclopropanecarbonitrile Mediated by Grignard Reagents.
 Formation of Highly Substituted Pyridines
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              1104
_journal_page_last               1111
_journal_paper_doi               10.3891/acta.chem.scand.51-1104
_journal_volume                  51
_journal_year                    1997
_chemical_formula_sum            'C12 H14 Cl N3'
_chemical_formula_weight         235.71
_chemical_name_common
;
2-Amino-5-(2-chloroethyl)-3-cyano-6-cyclopropyl-4-methylpyridine
;
_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                108.284(2)
_cell_angle_beta                 95.969(2)
_cell_angle_gamma                104.129(1)
_cell_formula_units_Z            2
_cell_length_a                   7.8618(3)
_cell_length_b                   8.8618(3)
_cell_length_c                   9.8959(3)
_cell_volume                     622.51(4)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.300
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_F_000             248
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_number_parameters     202
_refine_ls_number_reflns         4251
_refine_ls_R_factor_gt           0.052
_refine_ls_wR_factor_ref         0.130
_cod_data_source_file            Acta-Chem-Scand-1997-51-1104-2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
Error either on a or b since they have exactly same
8618 digits and calculated volume not corresponding
_cell_length_a                   7.8618(3)
_cell_length_b                   8.8618(3)
;
_cod_original_cell_volume        589.55(2)
_cod_database_code               1557319