LMucko/crystallography-open-database huggingface dataset:
Ryohei Akiyoshi; To be published in Inorganic Chemistry  () –; doi:

data_3000613
_journal_name_full               'To be published in Inorganic Chemistry'
_chemical_formula_sum            'C20 H14 Cd S2'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                93.588(4)
_cell_angle_beta                 96.080(4)
_cell_angle_gamma                92.955(4)
_cell_length_a                   7.1216(3)
_cell_length_b                   12.2667(5)
_cell_length_c                   18.7363(9)
_cell_measurement_temperature    150
_cell_volume                     1621.58(12)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0794
_cod_database_code               3000613
_cod_hold_until_date             2026-02-15
_cod_depositor_requested_release_date 2026-02-15
Ryohei Akiyoshi; To be published in Inorganic Chemistry  () –; doi:

data_3000614
_journal_name_full               'To be published in Inorganic Chemistry'
_chemical_formula_sum            'C20 H14 Cd S2'
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   15.4685(4)
_cell_length_b                   15.4685(4)
_cell_length_c                   6.8007(3)
_cell_measurement_temperature    150
_cell_volume                     1627.23(9)
_diffrn_ambient_temperature      150
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0788
_cod_database_code               3000614
_cod_hold_until_date             2026-02-15
_cod_depositor_requested_release_date 2026-02-15
Shortwave infrared absorbing and fluorescent BODIPY J-aggregates for high-contrast <i>in vivo</i> imaging.
Jiang, Zhiyong; Ma, Xiangjun; Song, Kaixuan; Wang, Tianzhu; Dong, Mengxi; Liu, Hang; Gao, Hu; Wang, Xiaoqing; Zhao, Jing; Liu, Zhipeng; Chemical science 16 (2025) 17779–17792; doi:10.1039/d5sc03864b

data_1575541
_publ_section_title
;
 Shortwave infrared absorbing and fluorescent BODIPY J-aggregates for
 high-contrast <i>in vivo</i> imaging.
;
_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              17779
_journal_page_last               17792
_journal_paper_doi               10.1039/d5sc03864b
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C80 B2 F10 N4 O4'
_chemical_formula_weight         1292.510
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2023-03-23
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-11-08 deposited with the CCDC.	2025-08-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 108.825(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   12.479(2)
_cell_length_b                   33.355(6)
_cell_length_c                   9.5684(15)
_cell_volume                     3769.7(11)
_refine_ls_R_factor_all          0.095
_cod_data_source_file            d5sc03864b2.cif
_cod_data_source_block           dd_a
_cod_depositor_comments
'Adding full bibliography for 1575540--1575543.cif.'
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_formula_sum        'B2 C80 F10 N4 O4'
_cod_database_code               1575541
Polymorphism and Thermally Induced Structural Transformation in Semiconducting Cd(II) Coordination Polymers
Ryohei Akiyoshi; To be published  () –; doi:

data_3000615
_publ_section_title
;
 Polymorphism and Thermally Induced Structural Transformation in
 Semiconducting Cd(II) Coordination Polymers
;
_journal_name_full               'To be published'
_chemical_formula_sum            'C20 H14 Cd S2'
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.163(5)
_cell_angle_gamma                90
_cell_length_a                   35.2580(13)
_cell_length_b                   7.0785(2)
_cell_length_c                   19.8923(11)
_cell_measurement_temperature    79
_cell_volume                     4951.5(4)
_diffrn_ambient_temperature      79.00
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   1.7124
_refine_ls_R_factor_all          0.1771
_refine_ls_wR_factor_gt          0.4356
_cod_database_code               3000615
_cod_hold_until_date             2026-03-03
_cod_depositor_requested_release_date 2026-03-03
Narrow Diameter Tubular 1D van der Waals Heterostructures
Pach, Elzbieta; Kierkowicz, Magdalena; Kurttepeli, Mert; Frontera, Carlos; Borghesi, Costanza; Giorgi, Giacomo; Rurali, Riccardo; Bals, Sara; vanTendeloo, Gustaaf; Tobias-Rossell, Gerard; Ballesteros, Belen; To be published in Small  () –; doi:

data_3000616
_publ_section_title
;
 Narrow Diameter Tubular 1D van der Waals Heterostructures
;
_journal_name_full               'To be published in Small'
_chemical_formula_sum            'Cl3 Lu'
_space_group_name_Hall           '-C 2y'
_space_group_name_H-M_alt        'C 1 2/m 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.4537(15)
_cell_angle_gamma                90.0000
_cell_length_a                   6.70039(10)
_cell_length_b                   11.60709(16)
_cell_length_c                   6.39619(11)
_cell_volume                     466.083(13)
_diffrn_radiation_type           'X-rays MSPD beamline ALBA synchrotron'
_diffrn_radiation_wavelength     0.62000
_refine_ls_R_I_factor            7.1031
_cod_database_code               3000616
_cod_hold_until_date             2025-10-02
_cod_depositor_requested_release_date 2025-10-02
N/A
Bin Cao; To be published  () –; doi:

data_3000617
_publ_section_title
;
 N/A
;
_journal_name_full               'To be published'
_chemical_formula_sum            'S9 V2'
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.38055
_cell_length_b                   6.38055
_cell_length_c                   15.33619
_cell_volume                     540.710
_cod_database_code               3000617
_cod_hold_until_date             2026-03-08
_cod_depositor_requested_release_date 2026-03-08
Multiple bonding in unbridged Mn-Mn dimers of solid-state nitridomanganate(IV) oxide Ca<sub>6</sub>[Mn<sub>2</sub>N<sub>6</sub>]O.
Buschmann, Niklas; Werhahn, Dominik; Steinberg, Simon; Ritter, Clemens; Attfield, J. Paul; Kloß, Simon D; Chemical communications (Cambridge, England) 61 (2025) 15662–15665; doi:10.1039/d5cc04348d

data_7134975
_publ_section_title
;
 Multiple bonding in unbridged Mn-Mn dimers of solid-state
 nitridomanganate(IV) oxide Ca<sub>6</sub>[Mn<sub>2</sub>N<sub>6</sub>]O.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15662
_journal_page_last               15665
_journal_paper_doi               10.1039/d5cc04348d
_journal_volume                  61
_journal_year                    2025
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(Mn N3), O, 6(Ca)'
_chemical_formula_sum            'Ca6 Mn2 N6 O'
_chemical_formula_weight         450.39
_chemical_name_common            'Calcium nitridomanganate oxide'
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_update_record
;
2025-07-30 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.92557(7)
_cell_length_b                   8.92557(7)
_cell_length_c                   9.23716(14)
_cell_measurement_temperature    100
_cell_volume                     637.296(12)
_diffrn_ambient_temperature      100
_diffrn_detector                 'position sensitive detector'
_diffrn_measurement_device_type  'D20 Beamline'
_diffrn_radiation_type           Neutron
_diffrn_source                   Reactor
_exptl_crystal_density_diffrn    3.521
_pd_instr_location
' WISH beamline at the ISIS Neutron and Muon Source'
_pd_meas_scan_method             cont
_pd_proc_ls_background_function  shifted-Chebychev
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'Pseudo-Voigt II'
_pd_proc_ls_prof_R_factor        0.020
_pd_proc_ls_prof_wR_expected     0.010
_pd_proc_ls_prof_wR_factor       0.027
_pd_spec_mounting                ' ?'
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.029
_refine_ls_number_parameters     13
_refine_ls_R_I_factor            0.020
_refine_ls_shift/su_max          0.000
_cod_data_source_file            d5cc04348d2.cif
_cod_data_source_block           Ca6Mn2N6O
_cod_depositor_comments
'Adding full bibliography for 7134975--7134976.cif.'
_cod_original_cell_volume        637.296(14)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7134975
Multiple bonding in unbridged Mn-Mn dimers of solid-state nitridomanganate(IV) oxide Ca<sub>6</sub>[Mn<sub>2</sub>N<sub>6</sub>]O.
Buschmann, Niklas; Werhahn, Dominik; Steinberg, Simon; Ritter, Clemens; Attfield, J. Paul; Kloß, Simon D; Chemical communications (Cambridge, England) 61 (2025) 15662–15665; doi:10.1039/d5cc04348d

data_7134976
_publ_section_title
;
 Multiple bonding in unbridged Mn-Mn dimers of solid-state
 nitridomanganate(IV) oxide Ca<sub>6</sub>[Mn<sub>2</sub>N<sub>6</sub>]O.
;
_journal_issue                   80
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              15662
_journal_page_last               15665
_journal_paper_doi               10.1039/d5cc04348d
_journal_volume                  61
_journal_year                    2025
_chemical_compound_source        'see text'
_chemical_formula_moiety         '2(Mn N3), O, 6(Ca)'
_chemical_formula_sum            'Ca6 Mn2 N6 O'
_chemical_formula_weight         450.39
_chemical_name_common            'Calcium nitridomanganate oxide'
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      148
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_update_record
;
2025-09-03 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.95635(12)
_cell_length_b                   8.95635(12)
_cell_length_c                   9.25969(16)
_cell_measurement_temperature    300
_cell_volume                     643.264(16)
_diffrn_ambient_temperature      300
_diffrn_measurement_device_type  'Stoe StadiP'
_diffrn_measurement_method       transmission
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5595378
_exptl_crystal_density_diffrn    3.487
_pd_proc_ls_background_function  shifted-Chebychev
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     'Pseudo-Voigt II'
_pd_proc_ls_prof_R_factor        0.047
_pd_proc_ls_prof_wR_expected     0.043
_pd_proc_ls_prof_wR_factor       0.064
_pd_spec_mounting                ' ?'
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.015
_refine_ls_number_parameters     12
_refine_ls_R_I_factor            0.023
_refine_ls_shift/su_max          0.000
_cod_data_source_file            d5cc04348d2.cif
_cod_data_source_block           Ca6Mn2N6O_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7134975--7134976.cif.'
_cod_original_cell_volume        643.264(20)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               7134976
N/A
Bin Cao; To be published  () –; doi:

data_3000618
_publ_section_title
;
 N/A
;
_journal_name_full               'To be published'
_chemical_formula_sum            'S18 V4 Zn2'
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   6.21055
_cell_length_b                   6.21055
_cell_length_c                   16.48619
_cell_volume                     550.695
_cod_database_code               3000618
_cod_hold_until_date             2026-09-10
_cod_depositor_requested_release_date 2026-09-10
Yasutomo Segawa; To be published  () –; doi:

data_3000619
_journal_name_full               'To be published'
_chemical_formula_sum            'C30 H36 B N O4'
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   25.2887(3)
_cell_length_b                   25.2887(3)
_cell_length_c                   25.2887(3)
_cell_measurement_temperature    79
_cell_volume                     16172.6(3)
_diffrn_ambient_temperature      79
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   1.3807
_refine_ls_R_factor_all          0.1250
_refine_ls_R_factor_gt           0.1215
_refine_ls_wR_factor_gt          0.3356
_refine_ls_wR_factor_ref         0.3386
_cod_database_code               3000619
_cod_hold_until_date             2026-08-04
_cod_depositor_requested_release_date 2026-08-04
Phase evolution and intermittent disorder in electrochemically lithiated graphite determined using in operando neutron diffraction
Didier, Christophe; Pang, Wei Kong; Guo, Zaiping; Schmid, Siegbert; Peterson, Vanessa K.; Chemistry of Materials  (2020) 2518–2531; doi:

data_4004108
_chemical_formula_structural     Al
_chemical_formula_sum            Al
_chemical_name_common            Aluminum
_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.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   4.0494
_cell_length_b                   4.0494
_cell_length_c                   4.0494
_cell_volume                     66.401
_cod_data_source_file            Al_Fm3m_Didier_DC300.cif
_cod_data_source_block           Al_Chateigner
_cod_original_cell_volume        66.4
_cod_original_formula_sum        Al1
_cod_database_code               4004108
Insight into the energy conversion and structural evolution of magnesium hydride during high-energy ball milling for its controllable synthesis
Chen, Haipeng; Xiao, Haiyan; Wang, Yajing; Liu, Jinqiang; Yang, Qingfeng; Feng, Xun; Journal of Alloys and Compounds 836 (2020) 155312–; doi:10.1016/j.jallcom.2020.155312

data_1575875
_publ_section_title
;
 Insight into the energy conversion and structural evolution of magnesium
 hydride during high-energy ball milling for its controllable synthesis
;
_journal_name_full               'Journal of Alloys and Compounds'
_journal_page_first              155312
_journal_paper_doi               10.1016/j.jallcom.2020.155312
_journal_volume                  836
_journal_year                    2020
_chemical_formula_structural     Mg
_chemical_formula_sum            Mg
_chemical_name_common            Magnesium
_chemical_name_structure_type    Mg
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   3.205
_cell_length_b                   3.205
_cell_length_c                   5.2
_cell_volume                     46.258
_cod_data_source_file            Mg_P63_mmc_Chen_DC301.cif
_cod_data_source_block           Chateigner_
_cod_depositor_comments          'DOI added'
_cod_original_cell_volume        46.26
_cod_original_formula_sum        Mg1
_cod_database_code               1575875
Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible conformations resembling cycloalkanes
Qiu, Shuhai; Zhang, Li; Qu, Da-Hui; Wang, Zhaohui; Chemical Science 16 (2025) 20464–20472; doi:10.1039/D5SC06636K

data_1575896
_publ_section_title
;
 Supercycloalkanes: dihydropyrazine-embedded macrocycles with flexible
 conformations resembling cycloalkanes
;
_journal_issue                   43
_journal_name_full               'Chemical Science'
_journal_page_first              20464
_journal_page_last               20472
_journal_paper_doi               10.1039/D5SC06636K
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C220.092 H180.075 N8'
_chemical_formula_weight         2937.081
_chemical_name_systematic        DPP-Q-2
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2024-01-09
_audit_creation_method           'Olex2 1.5'
_audit_update_record
;
2025-01-18 deposited with the CCDC.	2025-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 93.829(3)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   19.0391(8)
_cell_length_b                   36.5284(14)
_cell_length_c                   38.0565(16)
_cell_volume                     26408.0(19)
_refine_ls_R_factor_all          0.169
_cod_data_source_file            d5sc06636k2.cif
_cod_data_source_block           cu_20231220_zm_
_cod_depositor_comments
'Adding full bibliography for 1575895--1575899.cif.'
_cod_original_sg_symbol_Hall     -P_2ybc
_cod_original_formula_sum        'N8 C220.092 H180.075'
_cod_database_code               1575896
Yau, Marc Alec; Kosugi, Kento; Nakane, Takanori; Ohnishi, Yusuke; Harada, Mai; Kusaka, Shinpei; Kawamoto, Akihiro; Yamashita, Eiki; Kurisu, Genji; Matsuda, Ryotaro; Kitagawa, Yasutaka; Kambe, Tetsuya; Kondo, Mio; Masaoka, Shigeyuki; To be published  () –; doi:

data_3000620
_journal_name_full               'To be published'
_chemical_formula_sum            'C124 H92 Cu N4'
_chemical_name_common            CuBPPy
_chemical_name_systematic
'((5,10,15,20-tetrakis(4-(7-tert-butyl)pyren-2-yl)phenyl) porphyrinato copper(II))'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                78.52(5)
_cell_angle_beta                 80.40(5)
_cell_angle_gamma                84.10(5)
_cell_length_a                   9.307(9)
_cell_length_b                   21.99(2)
_cell_length_c                   23.57(2)
_cell_measurement_temperature    79
_cell_volume                     4649(7)
_diffrn_ambient_temperature      79.00
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   1.796
_refine_ls_R_factor_all          0.2893
_refine_ls_wR_factor_gt          0.3939
_cod_database_code               3000620
_cod_hold_until_date             2026-04-06
_cod_depositor_requested_release_date 2026-04-06
Yau, Marc Alec; Kosugi, Kento; Nakane, Takanori; Ohnishi, Yusuke; Harada, Mai; Kusaka, Shinpei; Kawamoto, Akihiro; Yamashita, Eiki; Kurisu, Genji; Matsuda, Ryotaro; Kitagawa, Yasutaka; Kambe, Tetsuya; Kondo, Mio; Masaoka, Shigeyuki; To be published  () –; doi:

data_3000621
_journal_name_full               'To be published'
_chemical_formula_sum            'C124 H92 Cu N4'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                93.95(5)
_cell_angle_beta                 95.27(5)
_cell_angle_gamma                93.40(5)
_cell_length_a                   9.325(9)
_cell_length_b                   28.95(3)
_cell_length_c                   34.98(4)
_cell_measurement_temperature    79
_cell_volume                     9360(17)
_diffrn_ambient_temperature      79
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   0.869
_refine_ls_R_factor_all          0.2411
_refine_ls_wR_factor_gt          0.2768
_cod_database_code               3000621
_cod_hold_until_date             2026-04-06
_cod_depositor_requested_release_date 2026-04-06
Yau, Marc Alec; Kosugi, Kento; Nakane, Takanori; Ohnishi, Yusuke; Harada, Mai; Kusaka, Shinpei; Kawamoto, Akihiro; Yamashita, Eiki; Kurisu, Genji; Matsuda, Ryotaro; Kitagawa, Yasutaka; Kambe, Tetsuya; Kondo, Mio; Masaoka, Shigeyuki; To be published  () –; doi:

data_3000622
_journal_name_full               'To be published'
_chemical_formula_sum            'C127 H94 Cl Cu N4'
_chemical_name_common            CuBPPy
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                83.49(5)
_cell_angle_beta                 87.86(5)
_cell_angle_gamma                83.62(5)
_cell_length_a                   9.289(9)
_cell_length_b                   21.25(2)
_cell_length_c                   25.48(3)
_cell_measurement_temperature    79
_cell_volume                     4965(9)
_diffrn_ambient_temperature      79
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_R_factor_all          0.2437
_refine_ls_wR_factor_gt          0.3229
_cod_database_code               3000622
_cod_hold_until_date             2026-04-06
_cod_depositor_requested_release_date 2026-04-06
Yau, Marc Alec; Kosugi, Kento; Nakane, Takanori; Ohnishi, Yusuke; Harada, Mai; Kusaka, Shinpei; Kawamoto, Akihiro; Yamashita, Eiki; Kurisu, Genji; Matsuda, Ryotaro; Kitagawa, Yasutaka; Kambe, Tetsuya; Kondo, Mio; Masaoka, Shigeyuki; To be published  () –; doi:

data_3000623
_journal_name_full               'To be published'
_chemical_formula_sum            'C124 H92 Cu N4'
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_cell_angle_alpha                83.17(5)
_cell_angle_beta                 88.99(5)
_cell_angle_gamma                83.65(5)
_cell_length_a                   9.319(9)
_cell_length_b                   21.29(2)
_cell_length_c                   25.55(3)
_cell_measurement_temperature    79
_cell_volume                     5002(9)
_diffrn_ambient_temperature      79
_diffrn_radiation_probe          electron
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.02508
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_R_factor_all          0.2466
_refine_ls_wR_factor_gt          0.4036
_cod_database_code               3000623
_cod_hold_until_date             2026-04-06
_cod_depositor_requested_release_date 2026-04-06