LMucko/crystallography-open-database huggingface dataset:
Synthesis, single crystal structure analyses and ultraviolet light emission of CaW1-xMoxO4 (x = 0.0-1.0) scheelite-powellite solid solutions
Murai, K.; Yamashita, K.; Kitahara, G.; Tokuda, M.; Yoshiasa, A.; Journal of Mineralogical and Petrological Sciences  (2023) 1–10; doi:10.2465/jmps.220901

data_1570757
_publ_section_title
;
 Synthesis, single crystal structure analyses and ultraviolet light
 emission of CaW1-xMoxO4 (x = 0.0-1.0) scheelite-powellite solid solutions
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.2465/jmps.220901
_journal_volume                  118:009
_journal_year                    2023
_chemical_formula_sum            'Ca Mo0.49 O4 W0.51'
_chemical_name_common            CaW0.51Mo0.49O4
_chemical_name_mineral           'scheelite-powellite solid solution'
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.23380(10)
_cell_length_b                   5.23380(10)
_cell_length_c                   11.4011(2)
_cell_volume                     312.306(10)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CaW0.51Mo0.49O4.cif
_cod_data_source_block           CaWO4
_cod_original_cell_volume        312.306(13)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Ca1 W0.51 Mo0.49 O4'
_cod_database_code               1570757
Synthesis, single crystal structure analyses and ultraviolet light emission of CaW1-xMoxO4 (x = 0.0-1.0) scheelite-powellite solid solutions
Murai, K.; Yamashita, K.; Kitahara, G.; Tokuda, M.; Yoshiasa, A.; Journal of Mineralogical and Petrological Sciences  (2023) 1–10; doi:10.2465/jmps.220901

data_1570758
_publ_section_title
;
 Synthesis, single crystal structure analyses and ultraviolet light
 emission of CaW1-xMoxO4 (x = 0.0-1.0) scheelite-powellite solid solutions
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.2465/jmps.220901
_journal_volume                  118:009
_journal_year                    2023
_chemical_formula_sum            'Ca Mo0.79 O4 W0.21'
_chemical_name_common            CaW0.21Mo0.79O4
_chemical_name_mineral           'scheelite-powellite solid solution'
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a :2'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            4
_cell_length_a                   5.22700(10)
_cell_length_b                   5.22700(10)
_cell_length_c                   11.4095(3)
_cell_volume                     311.725(12)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            CaW0.21Mo0.79O4.cif
_cod_data_source_block           CaWO4
_cod_original_cell_volume        311.725(14)
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'Ca1 W0.21 Mo0.79 O4'
_cod_database_code               1570758
Crystal structures of anhydrous borax alpha-Na2B4O7 and gamma-Na2B4O7 and ab initio quantum chemical calculations of structural stability on their fundamental building blocks
Nishiyasu, W.; Kyono, A.; Journal of Mineralogical and Petrological Sciences  (2023) 1–10; doi:10.2465/jmps.230112

data_1570775
_publ_section_title
;
 Crystal structures of anhydrous borax alpha-Na2B4O7 and gamma-Na2B4O7 and
 ab initio quantum chemical calculations of structural stability on their
 fundamental building blocks
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.2465/jmps.230112
_journal_volume                  118:010
_journal_year                    2023
_chemical_formula_sum            'B4 Na2 O7'
_chemical_name_common            alpha-Na2B4O7
_chemical_name_mineral           alpha-Na2B4O7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                93.2540(10)
_cell_angle_beta                 94.8660(10)
_cell_angle_gamma                90.8380(10)
_cell_formula_units_Z            4
_cell_length_a                   6.5489(7)
_cell_length_b                   8.6261(9)
_cell_length_c                   10.4909(11)
_cell_volume                     589.45(11)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            alpha-Na2B4O7.cif
_cod_data_source_block           Na2B4O7-alpha
_cod_original_formula_sum        'Na2 B4 O7'
_cod_database_code               1570775
Crystal structures of anhydrous borax alpha-Na2B4O7 and gamma-Na2B4O7 and ab initio quantum chemical calculations of structural stability on their fundamental building blocks
Nishiyasu, W.; Kyono, A.; Journal of Mineralogical and Petrological Sciences  (2023) 1–10; doi:10.2465/jmps.230112

data_1570776
_publ_section_title
;
 Crystal structures of anhydrous borax alpha-Na2B4O7 and gamma-Na2B4O7 and
 ab initio quantum chemical calculations of structural stability on their
 fundamental building blocks
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.2465/jmps.230112
_journal_volume                  118:010
_journal_year                    2023
_chemical_formula_sum            'B4 Na2 O7'
_chemical_name_common            gamma-Na2B4O7
_chemical_name_mineral           gamma-Na2B4O7
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                104.183(4)
_cell_angle_beta                 91.560(4)
_cell_angle_gamma                106.501(4)
_cell_formula_units_Z            6
_cell_length_a                   6.7123(11)
_cell_length_b                   9.6052(17)
_cell_length_c                   13.270(2)
_cell_volume                     791.0(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            gamma-Na2B4O7.cif
_cod_data_source_block           Na2B4O7-alpha
_cod_original_formula_sum        'Na2 B4 O7'
_cod_database_code               1570776
New data on S-bearing katoite from Tadano, Fukushima Prefecture, Japan: an implication of the presence of both (SO3)2- and (SO4)2- in the garnet structure
Banno, Y.; Momma, K.; Miyawaki, R.; Bunno, M.; Journal of Mineralogical and Petrological Sciences  (2023) 1–10; doi:10.2465/jmps.220724

data_1570777
_publ_section_title
;
 New data on S-bearing katoite from Tadano, Fukushima Prefecture, Japan:
 an implication of the presence of both (SO3)2- and (SO4)2- in the garnet
 structure
;
_journal_name_full
'Journal of Mineralogical and Petrological Sciences'
_journal_page_first              1
_journal_page_last               10
_journal_paper_doi               10.2465/jmps.220724
_journal_volume                  118:004
_journal_year                    2023
_chemical_formula_sum
'Al1.614 Ca3 Cl0.048 F0.147 Fe0.208 H7.192 Mg0.063 O11.804 S0.109 Si1.12 Ti0.019'
_chemical_name_common            hydrogrossular
_chemical_name_mineral           'S-bearing katoite'
_space_group_IT_number           230
_space_group_name_Hall           '-I 4bd 2c 3'
_space_group_name_H-M_alt        'I a -3 d'
_cell_angle_alpha                90.000000
_cell_angle_beta                 90.000000
_cell_angle_gamma                90.000000
_cell_formula_units_Z            8
_cell_length_a                   12.24095(8)
_cell_length_b                   12.24095(8)
_cell_length_c                   12.24095(8)
_cell_volume                     1834.19(2)
_diffrn_ambient_pressure         100
_diffrn_ambient_temperature      298
_cod_data_source_file            katoite.cif
_cod_data_source_block           katoite-S-bearing
_cod_original_cell_volume        1834.20(4)
_cod_original_formula_sum
'Ca3 Al1.614 Fe0.208 Mg0.063 Ti0.019 S0.109 Si1.120 O11.804 H7.192 F0.147 Cl0.048'
_cod_database_code               1570777
?
Alexander Missyul; To be published in Solids  () –; doi:

data_3000477
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in Solids'
_chemical_formula_sum            'C6 Al Li3 O16'
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   17.65084(15)
_cell_length_b                   11.22737(7)
_cell_length_c                   7.62231(6)
_cell_volume                     1510.53(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.9525
_refine_ls_goodness_of_fit_all   5.88
_refine_ls_R_Fsqd_factor         0.06221
_cod_database_code               3000477
_cod_hold_until_date             2024-06-19
?
Alexander Missyul; To be published in Solids  () –; doi:

data_3000478
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in Solids'
_chemical_formula_sum            'C6 Al Li3 O13'
_space_group_name_Hall           '-P 2ab 2c'
_space_group_name_H-M_alt        'P c n n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   11.33166(16)
_cell_length_b                   12.70965(19)
_cell_length_c                   8.02928(15)
_cell_volume                     1156.39(3)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.9525
_refine_ls_goodness_of_fit_all   2.73
_refine_ls_R_Fsqd_factor         0.04109
_cod_database_code               3000478
_cod_hold_until_date             2024-06-19
?
Alexander Missyul; To be published in Solids  () –; doi:

data_3000479
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in Solids'
_chemical_formula_sum            'C6 Al Li3 O12'
_space_group_name_Hall           '-P 2ab 2c'
_space_group_name_H-M_alt        'P c n n'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_length_a                   11.13475(16)
_cell_length_b                   14.13747(32)
_cell_length_c                   6.91660(12)
_cell_volume                     1088.79(3)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.9525
_refine_ls_goodness_of_fit_all   2.45
_refine_ls_R_Fsqd_factor         0.02328
_cod_database_code               3000479
_cod_hold_until_date             2024-06-19
?
Alexander Missyul; To be published in Solids  () –; doi:

data_3000480
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in Solids'
_chemical_formula_sum            'C6 Al Li3 O18'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                105.42610(30)
_cell_angle_beta                 109.21120(30)
_cell_angle_gamma                91.8693(4)
_cell_length_a                   9.19300(5)
_cell_length_b                   11.96918(6)
_cell_length_c                   8.03349(5)
_cell_volume                     797.610(8)
_refine_ls_goodness_of_fit_all   7.12
_cod_database_code               3000480
_cod_hold_until_date             2024-06-19
?
Alexander Missyul; To be published in Solids  () –; doi:

data_3000481
_publ_section_title
;
 ?
;
_journal_name_full               'To be published in Solids'
_chemical_formula_sum            'C6 Al Li3 O17.47'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                104.0111(4)
_cell_angle_beta                 108.3740(4)
_cell_angle_gamma                92.3400(5)
_cell_length_a                   9.14308(6)
_cell_length_b                   11.85314(8)
_cell_length_c                   7.99205(6)
_cell_volume                     791.040(10)
_refine_ls_goodness_of_fit_all   6.50
_cod_database_code               3000481
_cod_hold_until_date             2024-06-19
Crystal and Molecular Structures of Two Phthalocyanines, Chloro(phthalocyaninato)gallium(III) (ClGaPc) and (μ-Oxo)bis[(phthalocyaninato)gallium(III)] (PcGaOGaPc)
Zugenmaier; To be published in Crystals  () –; doi:

data_3000482
_publ_section_title
;
 Crystal and Molecular Structures of Two Phthalocyanines,
 Chloro(phthalocyaninato)gallium(III) (ClGaPc) and
 (\m-Oxo)bis[(phthalocyaninato)gallium(III)] (PcGaOGaPc)
;
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C32 H16 Ga N8 O0.5'
_chemical_name_common            PcGaOGaPc
_chemical_name_systematic        (\m-oxo)bis[(phthalocyaninato)gallium(III)]
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                91.03(2)
_cell_angle_beta                 94.94(2)
_cell_angle_gamma                89.98(2)
_cell_length_a                   7.848(2)
_cell_length_b                   12.529(3)
_cell_length_c                   12.720(3)
_cell_measurement_temperature    291(2)
_cell_volume                     1245.9(5)
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0300
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0748
_cod_database_code               3000482
_cod_hold_until_date             2024-06-29
Crystal and Molecular Structures of Two Phthalocyanines, Chloro(phthalocyaninato)gallium(III) (ClGaPc) and (μ-Oxo)bis[(phthalocyaninato)gallium(III)] (PcGaOGaPc)
Zugenmaier; To be published in Crystals  () –; doi:

data_3000483
_publ_section_title
;
 Crystal and Molecular Structures of Two Phthalocyanines,
 Chloro(phthalocyaninato)gallium(III) (ClGaPc) and
 (\m-Oxo)bis[(phthalocyaninato)gallium(III)] (PcGaOGaPc)
;
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C64 H32 Cl2 Ga2 N16'
_chemical_name_common            ClGaPc
_chemical_name_systematic
;        
chloro(phthalocyaninato)gallium(III) (ClGaPc) 
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                98.31(2)
_cell_angle_beta                 108.64(2)
_cell_angle_gamma                90.01(2)
_cell_length_a                   13.770(3)
_cell_length_b                   13.770(5)
_cell_length_c                   14.039(5)
_cell_measurement_temperature    291(2)
_cell_volume                     2492.8(14)
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_gt          0.1156
_refine_ls_wR_factor_ref         0.1307
_cod_database_code               3000483
_cod_hold_until_date             2024-06-29
Crystal and Molecular Structures of Two Phthalocyanines, Chloro(phthalocyaninato)gallium(III) (ClGaPc) and (μ-Oxo)bis[(phthalocyaninato)gallium(III)] (PcGaOGaPc)
Zugenmaier; To be published in Crystals  () –; doi:

data_3000484
_publ_section_title
;
 Crystal and Molecular Structures of Two Phthalocyanines,
 Chloro(phthalocyaninato)gallium(III) (ClGaPc) and
 (\m-Oxo)bis[(phthalocyaninato)gallium(III)] (PcGaOGaPc)
;
_journal_name_full               'To be published in Crystals'
_chemical_formula_sum            'C64 H32 Cl2 Ga2 N16'
_chemical_name_common            ClGaPc
_chemical_name_systematic
;  
Chloro(phthalocyaninato)gallium(III) (ClGaPc)
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                98.350(10)
_cell_angle_beta                 108.720(10)
_cell_angle_gamma                90.00(2)
_cell_length_a                   13.772(3)
_cell_length_b                   13.766(3)
_cell_length_c                   14.038(3)
_cell_measurement_temperature    291(2)
_cell_volume                     2490.8(9)
_diffrn_ambient_temperature      291(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1765
_cod_database_code               3000484
_cod_hold_until_date             2024-06-29
A hydrogen bonded azine as a building block for π-conjugated polymers and their semiconducting properties
Li, Kunrong; Zhang, Hezhe; Chang, Cheng; Lin, Kaiwen; Zhang, Bo; Ma, Zaifei; Wei, Dacheng; Zhang, Qing; Polymer Chemistry 15 (2024) 991–998; doi:10.1039/D3PY01346D

data_1570972
_publ_section_title
;
 A hydrogen bonded azine as a building block for \p-conjugated polymers
 and their semiconducting properties
;
_journal_issue                   10
_journal_name_full               'Polymer Chemistry'
_journal_page_first              991
_journal_page_last               998
_journal_paper_doi               10.1039/D3PY01346D
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C28 H42 N4 O4 S2'
_chemical_formula_weight         562.770
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             2023-02-13
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-04 deposited with the CCDC.	2024-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                101.744(5)
_cell_angle_beta                 99.652(5)
_cell_angle_gamma                96.654(4)
_cell_formula_units_Z            1
_cell_length_a                   5.0119(4)
_cell_length_b                   10.5046(8)
_cell_length_c                   14.7245(13)
_cell_volume                     739.15(11)
_refine_ls_R_factor_all          0.170
_cod_data_source_file            d3py01346d2.cif
_cod_data_source_block           a_a
_cod_depositor_comments          'Adding full bibliography for 1570972.cif.'
_cod_original_cell_volume        739.2(1)
_cod_original_sg_symbol_Hall     -P_1
_cod_database_code               1570972
Piezoelectric properties of (Sr0.2Ca0.8)3TaGa3Si2O14 and Ca3TaGa3Si2O14 single crystals grown via vertical Bridgman method
Ai, Lei; Sun, Zhigang; Jiang, Linwen; Pan, Jianguo; Zheng, Yanqing; Pan, Shangke; CrystEngComm 26 (2024) 1550–1555; doi:10.1039/D3CE01126G

data_7248175
_publ_section_title
;
 Piezoelectric properties of (Sr0.2Ca0.8)3TaGa3Si2O14 and Ca3TaGa3Si2O14
 single crystals grown via vertical Bridgman method
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1550
_journal_page_last               1555
_journal_paper_doi               10.1039/D3CE01126G
_journal_volume                  26
_journal_year                    2024
_chemical_formula_structural     'Ca3 Ta Ga3 Si2 O14'
_chemical_formula_sum            'Ca3 Ga3 O14 Si2 Ta'
_chemical_name_mineral           Langasite
_chemical_name_systematic
;
Tricalcium Tantalum Trigallodisilicate
;
_space_group_IT_number           150
_space_group_name_Hall           'P 3 2"'
_space_group_name_H-M_alt        'P 3 2 1'
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_H-M   'P 3 2 1'
_audit_creation_date             2008/02/01
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                120.
_cell_formula_units_Z            1
_cell_length_a                   8.112(1)
_cell_length_b                   8.112(1)
_cell_length_c                   4.9862(6)
_cell_volume                     284.16(6)
_refine_ls_R_factor_all          .098
_cod_data_source_file            d3ce01126g1.cif
_cod_data_source_block           245381-ICSD
_cod_depositor_comments          'Adding full bibliography for 7248175.cif.'
_cod_original_cell_volume        284.16
_cod_original_formula_sum        'Ca3 Ga3 O14 Si2 Ta1'
_cod_database_code               7248175
A dysprosium(III)-based triple helical-like complex as a turn-on/off fluorescence sensor for Al(III) and 4,5-dimethyl-2-nitroaniline.
Yin, Yi; Luo, Rong; Wang, Wen; Wang, Rui; Jiang, Nan; Chen, Peng; Yu, Hai-Jun; Bi, Shuang-Yu; Shao, Feng; Dalton transactions (Cambridge, England : 2003) 53 (2024) 5544–5552; doi:10.1039/d3dt03546h

data_7715183
_publ_section_title
;
 A dysprosium(III)-based triple helical-like complex as a turn-on/off
 fluorescence sensor for Al(III) and 4,5-dimethyl-2-nitroaniline.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5544
_journal_page_last               5552
_journal_paper_doi               10.1039/d3dt03546h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C72 H87 Dy2 K2 N17 O27'
_chemical_formula_weight         2025.780
_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'
_audit_creation_date             2023-06-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)

;
_audit_update_record
;
2023-07-13 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 108.464(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   37.4123(16)
_cell_length_b                   20.4814(8)
_cell_length_c                   27.5912(9)
_cell_volume                     20053.6(14)
_refine_ls_R_factor_all          0.124
_cod_data_source_file            d3dt03546h2.cif
_cod_data_source_block           yy1092_0m_sq
_cod_depositor_comments          'Adding full bibliography for 7715183.cif.'
_cod_original_sg_symbol_Hall     -C_2yc
_cod_database_code               7715183
Aidar T. Gubaidullin; To be published in Russian Chemical Bulletin  () –; doi:

data_3000485
_journal_name_full               'To be published in Russian Chemical Bulletin'
_chemical_formula_sum            'C21 H22 Br N5 O2'
_chemical_name_systematic
;
3?-oxo-1,3,3?,4?-tetrahydro-1?H-spiro[imidazo[1,2-a]
quinoline-2,2?-quinoxalin]-10-ium bromide
;
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                90.952(3)
_cell_angle_beta                 100.320(2)
_cell_angle_gamma                97.127(3)
_cell_length_a                   9.1857(7)
_cell_length_b                   9.7780(8)
_cell_length_c                   11.8397(9)
_cell_measurement_temperature    111(2)
_cell_volume                     1037.31(14)
_diffrn_ambient_temperature      111(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_R_factor_all          0.0273
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_gt          0.0645
_refine_ls_wR_factor_ref         0.0658
_cod_database_code               3000485
_cod_hold_until_date             2024-07-21