LMucko/crystallography-open-database huggingface dataset:
Intrinsic Isotropic Near-Zero Thermal Expansion in Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
Liu, Youquan; Mei, Dajiang; Wang, Naizheng; Molokeev, Maxim S.; Jiang, Xingxing; Lin, Zheshuai; ACS applied materials & interfaces 12 (2020) 38435–38440; doi:10.1021/acsami.0c12351

data_4517949
_publ_section_title
;
 Intrinsic Isotropic Near-Zero Thermal Expansion in
 Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              38435
_journal_page_last               38440
_journal_paper_doi               10.1021/acsami.0c12351
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
;
B6 O12 Se Zn4
;
_chemical_formula_sum            'B6 O12 Se Zn4'
_chemical_formula_weight         597.38
_chemical_name_mineral
;
;
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.68336(8)
_cell_length_b                   7.68336(8)
_cell_length_c                   7.68336(8)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    300
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     453.580(8)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    17.459
_exptl_crystal_density_diffrn    4.3728(4)
_exptl_crystal_description       cylinder
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.63
_pd_proc_ls_prof_wR_expected     1.30
_pd_proc_ls_prof_wR_factor       9.31
_pd_proc_number_of_points        4000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   7.16
_refine_ls_R_I_factor            1.54
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ZBOSe_260K.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4517906--4517952.cif.'
_cod_original_cell_volume        453.579(15)
_cod_original_sg_symbol_Hall
;
I -4 2 3
;
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum
;
B6 O12 Se Zn4
;
_cod_database_code               4517949
Intrinsic Isotropic Near-Zero Thermal Expansion in Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
Liu, Youquan; Mei, Dajiang; Wang, Naizheng; Molokeev, Maxim S.; Jiang, Xingxing; Lin, Zheshuai; ACS applied materials & interfaces 12 (2020) 38435–38440; doi:10.1021/acsami.0c12351

data_4517950
_publ_section_title
;
 Intrinsic Isotropic Near-Zero Thermal Expansion in
 Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              38435
_journal_page_last               38440
_journal_paper_doi               10.1021/acsami.0c12351
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
;
B6 O12 Se Zn4
;
_chemical_formula_sum            'B6 O12 Se Zn4'
_chemical_formula_weight         597.38
_chemical_name_mineral
;
;
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.68092(8)
_cell_length_b                   7.68092(8)
_cell_length_c                   7.68092(8)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    80
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     453.148(8)
_diffrn_ambient_temperature      80
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    17.459
_exptl_crystal_density_diffrn    4.3779(4)
_exptl_crystal_description       cylinder
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.60
_pd_proc_ls_prof_wR_expected     1.30
_pd_proc_ls_prof_wR_factor       9.44
_pd_proc_number_of_points        4000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   7.26
_refine_ls_R_I_factor            1.79
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ZBOSe_80K.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4517906--4517952.cif.'
_cod_original_cell_volume        453.147(14)
_cod_original_sg_symbol_Hall
;
I -4 2 3
;
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum
;
B6 O12 Se Zn4
;
_cod_database_code               4517950
Intrinsic Isotropic Near-Zero Thermal Expansion in Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
Liu, Youquan; Mei, Dajiang; Wang, Naizheng; Molokeev, Maxim S.; Jiang, Xingxing; Lin, Zheshuai; ACS applied materials & interfaces 12 (2020) 38435–38440; doi:10.1021/acsami.0c12351

data_4517951
_publ_section_title
;
 Intrinsic Isotropic Near-Zero Thermal Expansion in
 Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              38435
_journal_page_last               38440
_journal_paper_doi               10.1021/acsami.0c12351
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
;
B6 O12 Se Zn4
;
_chemical_formula_sum            'B6 O12 Se Zn4'
_chemical_formula_weight         597.38
_chemical_name_mineral
;
;
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.68153(8)
_cell_length_b                   7.68153(8)
_cell_length_c                   7.68153(8)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    180
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     453.256(8)
_diffrn_ambient_temperature      180
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    17.459
_exptl_crystal_density_diffrn    4.3760(4)
_exptl_crystal_description       cylinder
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.64
_pd_proc_ls_prof_wR_expected     1.30
_pd_proc_ls_prof_wR_factor       9.35
_pd_proc_number_of_points        4000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   7.20
_refine_ls_R_I_factor            1.62
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ZBOSe_180K.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4517906--4517952.cif.'
_cod_original_cell_volume        453.256(15)
_cod_original_sg_symbol_Hall
;
I -4 2 3
;
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum
;
B6 O12 Se Zn4
;
_cod_database_code               4517951
Intrinsic Isotropic Near-Zero Thermal Expansion in Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
Liu, Youquan; Mei, Dajiang; Wang, Naizheng; Molokeev, Maxim S.; Jiang, Xingxing; Lin, Zheshuai; ACS applied materials & interfaces 12 (2020) 38435–38440; doi:10.1021/acsami.0c12351

data_4517952
_publ_section_title
;
 Intrinsic Isotropic Near-Zero Thermal Expansion in
 Zn<sub>4</sub>B<sub>6</sub>O<sub>12</sub>X (X = O, S, Se).
;
_journal_issue                   34
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              38435
_journal_page_last               38440
_journal_paper_doi               10.1021/acsami.0c12351
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety
;
B6 O12 Se Zn4
;
_chemical_formula_sum            'B6 O12 Se Zn4'
_chemical_formula_weight         597.38
_chemical_name_mineral
;
;
_space_group_IT_number           217
_space_group_name_Hall           'I -4 2 3'
_space_group_name_H-M_alt        'I -4 3 m'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.68284(8)
_cell_length_b                   7.68284(8)
_cell_length_c                   7.68284(8)
_cell_measurement_reflns_used    104
_cell_measurement_temperature    240
_cell_measurement_theta_max      45
_cell_measurement_theta_min      5
_cell_volume                     453.488(8)
_diffrn_ambient_temperature      240
_diffrn_measurement_device_type
;
D8 ADVANCE Bruker
;
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type
;
 Cu K\a~1~~2~
;
_exptl_absorpt_coefficient_mu    17.459
_exptl_crystal_density_diffrn    4.3737(5)
_exptl_crystal_description       cylinder
_pd_char_colour
;
colourless
;
_pd_meas_2theta_range_inc        0.02
_pd_meas_2theta_range_max        90
_pd_meas_2theta_range_min        10
_pd_meas_scan_method             step
_pd_proc_ls_pref_orient_corr
;
Anisotropic model of PO. Spherical harmonics 2 ordrer.
 Jarvinen (1993). Application of symmetrized harmonics expansion to correction
of the preferred orientation effect. - J. Appl. Cryst. 26 p525-531.
;
_pd_proc_ls_profile_function     PearsonVII
_pd_proc_ls_prof_R_factor        5.63
_pd_proc_ls_prof_wR_expected     1.30
_pd_proc_ls_prof_wR_factor       9.36
_pd_proc_number_of_points        4000
_pd_spec_mount_mode              reflection
_refine_ls_goodness_of_fit_all   7.20
_refine_ls_R_I_factor            1.56
_refine_ls_shift/su_max          0.01000
_cod_data_source_file            ZBOSe_240K.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 4517906--4517952.cif.'
_cod_original_cell_volume        453.487(14)
_cod_original_sg_symbol_Hall
;
I -4 2 3
;
_cod_original_sg_symbol_H-M      I-43m
_cod_original_formula_sum
;
B6 O12 Se Zn4
;
_cod_database_code               4517952
New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~
King, Graham; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620009695

data_2108653
_publ_section_title
;
 New examples of non-cooperative octahedral tilting in a double
 perovskite: phase transitions in K~3~GaF~6~
;
_journal_coeditor_code           JE5027SUP1
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620009695
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'F120 Ga20 K60'
_chemical_formula_weight         6020.04
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41/a :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1124(3)
_cell_length_b                   19.1124(3)
_cell_length_c                   34.4165(6)
_cell_volume                     12571.8(4)
_exptl_crystal_density_diffrn    3.1800
_pd_phase_name                   K3GaF6_alpha
_cod_data_source_file            je5027sup1.cif
_cod_data_source_block           K3GaF6_alpha
_cod_original_cell_volume        12573.2(4)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               2108653
New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~
King, Graham; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620009695

data_2108654
_publ_section_title
;
 New examples of non-cooperative octahedral tilting in a double
 perovskite: phase transitions in K~3~GaF~6~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620009695
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'F30 Ga5 K15'
_chemical_formula_weight         1505.01
_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_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                   13.6088(4)
_cell_length_b                   13.6088(4)
_cell_length_c                   8.6764(3)
_cell_volume                     1606.86(9)
_exptl_crystal_density_diffrn    3.1105
_pd_phase_name                   K3GaF6_beta
_cod_data_source_file            je5027sup1.cif
_cod_data_source_block           K3GaF6_I4_m
_cod_original_cell_volume        1606.9(1)
_cod_database_code               2108654
New examples of non-cooperative octahedral tilting in a double perovskite: phase transitions in K~3~GaF~6~
King, Graham; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620009695

data_2108655
_publ_section_title
;
 New examples of non-cooperative octahedral tilting in a double
 perovskite: phase transitions in K~3~GaF~6~
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620009695
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'F6 Ga K3'
_chemical_formula_weight         301
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_symmetry_cell_setting           cubic
_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                   8.6649(1)
_cell_length_b                   8.6649(1)
_cell_length_c                   8.6649(1)
_cell_volume                     650.565(13)
_exptl_crystal_density_diffrn    3.073158
_pd_phase_name                   K3GaF6_delta
_cod_data_source_file            je5027sup1.cif
_cod_data_source_block           K3GaF6_Fm-3m
_cod_original_cell_volume        650.57(3)
_cod_database_code               2108655
Li+ ion conductors with adamantane-type nitridophosphate anions beta-Li10P4N10 and Li13P4N10X3 with X = Cl, Br
Bertschler, E.-M.; Dietrich, C.; Leichtweib, T.; Janek, J.; Schnick, W.; Chemistry A European Journal 24 (2018) 196–205; doi:10.1002/chem.201704305

data_1558898
_publ_section_title
;
 Li+ ion conductors with adamantane-type nitridophosphate anions
 beta-Li10P4N10 and Li13P4N10X3 with X = Cl, Br
;
_journal_name_full               'Chemistry A European Journal'
_journal_page_first              196
_journal_page_last               205
_journal_paper_doi               10.1002/chem.201704305
_journal_volume                  24
_journal_year                    2018
_chemical_formula_sum            'Li10 N10 P4'
_chemical_name_common            beta-Li10P4N10
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                120.000000
_cell_formula_units_Z            6
_cell_length_a                   8.71929(8)
_cell_length_b                   8.71929(8)
_cell_length_c                   21.4656(2)
_cell_volume                     1413.31(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li10P4N10-beta.cif
_cod_data_source_block           Li10P4N10-beta
_cod_original_cell_volume        1413.304910
_cod_original_sg_symbol_H-M      'R 3'
_cod_original_formula_sum        'Li10 P4 N10'
_cod_database_code               1558898
Li+ ion conductors with adamantane-type nitridophosphate anions beta-Li10P4N10 and Li13P4N10X3 with X = Cl, Br
Bertschler, E.-M.; Dietrich, C.; Leichtweib, T.; Janek, J.; Schnick, W.; Chemistry A European Journal 24 (2018) 196–205; doi:10.1002/chem.201704305

data_1558899
_publ_section_title
;
 Li+ ion conductors with adamantane-type nitridophosphate anions
 beta-Li10P4N10 and Li13P4N10X3 with X = Cl, Br
;
_journal_name_full               'Chemistry A European Journal'
_journal_page_first              196
_journal_page_last               205
_journal_paper_doi               10.1002/chem.201704305
_journal_volume                  24
_journal_year                    2018
_chemical_formula_sum            'Cl3 Li13 N10 P4'
_chemical_name_common            Li13P4N10Cl3
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   13.9321(2)
_cell_length_b                   13.9321(2)
_cell_length_c                   13.9321(2)
_cell_volume                     2704.27(7)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li13P4N10Cl3.cif
_cod_data_source_block           Li13P4N10Cl3
_cod_original_cell_volume        2704.268297
_cod_original_formula_sum        'Li13 P4 N10 Cl3'
_cod_database_code               1558899
Li+ ion conductors with adamantane-type nitridophosphate anions beta-Li10P4N10 and Li13P4N10X3 with X = Cl, Br
Bertschler, E.-M.; Dietrich, C.; Leichtweib, T.; Janek, J.; Schnick, W.; Chemistry A European Journal 24 (2018) 196–205; doi:10.1002/chem.201704305

data_1558900
_publ_section_title
;
 Li+ ion conductors with adamantane-type nitridophosphate anions
 beta-Li10P4N10 and Li13P4N10X3 with X = Cl, Br
;
_journal_name_full               'Chemistry A European Journal'
_journal_page_first              196
_journal_page_last               205
_journal_paper_doi               10.1002/chem.201704305
_journal_volume                  24
_journal_year                    2018
_chemical_formula_sum            'Br3 Li13 N10 P4'
_chemical_name_common            Li13P4N10Br3
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   14.1096(7)
_cell_length_b                   14.1096(7)
_cell_length_c                   14.1096(7)
_cell_volume                     2809.0(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            Li13P4N10Br3.cif
_cod_data_source_block           Li13P4N10Br3
_cod_depositor_comments
;Wrong site and atom name is corrected.
 Cl -> Br.
;
_cod_original_cell_volume        2808.950667
_cod_original_formula_sum        'Li13 P4 N10 Br3'
_cod_database_code               1558900
Nitroalkanes in C‒C Bond Forming Reactions: a Crystal Structure of a Complex of a Guanidine Catalyst and a Nitroalkane Substrate
van Aken, Eddie; Wynberg, Hans; van Bolhuis, Fre; Acta Chemica Scandinavica 47 (1993) 122–124; doi:10.3891/acta.chem.scand.47-0122

data_1558909
_publ_section_title
;
 Nitroalkanes in C--C Bond Forming Reactions: a Crystal Structure of a
 Complex of a Guanidine Catalyst and a Nitroalkane Substrate
;
_journal_name_full               'Acta Chemica Scandinavica'
_journal_page_first              122
_journal_page_last               124
_journal_paper_doi               10.3891/acta.chem.scand.47-0122
_journal_volume                  47
_journal_year                    1993
_chemical_formula_moiety         'C7 H6 N O2, C7 H14 N3'
_chemical_formula_sum            'C14 H20 N4 O2'
_chemical_formula_weight         276.34
_chemical_name_common
;
bicyclic guanidinium/nitronate salt
;
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yab'
_space_group_name_H-M_alt        'P 1 21/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.
_cell_angle_beta                 93.95(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.338(2)
_cell_length_b                   10.627(2)
_cell_length_c                   13.232(3)
_cell_volume                     1450.2(5)
_diffrn_ambient_temperature      130
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.082
_exptl_crystal_density_diffrn    1.266
_refine_ls_number_reflns         2470
_refine_ls_R_factor_gt           0.041
_refine_ls_wR_factor_gt          0.048
_cod_data_source_file            Acta-Chem-Scand-1993-47-122.cif
_cod_data_source_block           1
_cod_depositor_comments
;
Volume calculated from the cell parameters : 1450.2(5)
Volume given in the paper : 1456.2
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               1558909