LMucko/crystallography-open-database huggingface dataset:
Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
Morscher, Alexandra; Dyer, Matthew S.; Duff, Benjamin B.; Han, Guopeng; Gamon, Jacinthe; Daniels, Luke M.; Dang, Yun; Surta, T. Wesley; Robertson, Craig M.; Blanc, Frédéric; Claridge, John B.; Rosseinsky, Matthew J.; Chemistry of Materials 33 (2021) 2206–2217; doi:10.1021/acs.chemmater.1c00157

data_4004110
_publ_section_title
;
 Li6SiO4Cl2: A Hexagonal Argyrodite Based on Antiperovskite Layer Stacking
;
_journal_issue                   6
_journal_name_full               'Chemistry of Materials'
_journal_page_first              2206
_journal_page_last               2217
_journal_paper_doi               10.1021/acs.chemmater.1c00157
_journal_volume                  33
_journal_year                    2021
_chemical_formula_sum            'Cl1.96 Li5.51 O3.93 Si'
_chemical_formula_weight         198.6964
_space_group_crystal_system      hexagonal
_space_group_IT_number           186
_space_group_name_Hall           'P 6c -2c'
_space_group_name_H-M_alt        'P 63 m c'
_symmetry_cell_setting           hexagonal
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   6.110777(11)
_cell_length_b                   6.110777(11)
_cell_length_c                   10.02065(2)
_cell_measurement_temperature    548.15
_cell_volume                     324.0555(10)
_computing_structure_refinement  TOPAS-V5
_diffrn_ambient_temperature      548.15
_diffrn_measurement_device_type  I11_Beamline_at_Diamone_Light_Source
_diffrn_radiation_probe          x-ray
_diffrn_radiation_wavelength     0.82660
_exptl_absorpt_coefficient_mu    17.18
_exptl_crystal_density_diffrn    2.03587
_pd_block_id                     275.xye
_pd_calc_method                  Rietveld
_pd_proc_2theta_range_inc        0.00400
_pd_proc_2theta_range_max        70.00000
_pd_proc_2theta_range_min        8.00000
_pd_proc_ls_prof_R_factor        1.92234
_pd_proc_ls_prof_wR_expected     0.56988
_pd_proc_ls_prof_wR_factor       2.75458
_refine_ls_goodness_of_fit_all   23.36381
_refine_ls_number_parameters     84
_refine_ls_R_factor_all          1.92234
_refine_ls_shift/su_max          0.0119
_cod_data_source_file            cm1c00157_si_004_phase_1_P63mc.cif
_cod_data_source_block           phase_1_P63mc
_cod_original_cell_volume        324.0556(14)
_cod_original_sg_symbol_H-M      P63mc
_cod_database_code               4004110
Deciphering the guest-free crystal structures and thermal breathing of the flexible metal-organic frameworks ZIF-7 and ZIF-9
Koutsianos, Athanasios; Svensson Grape, Erik; Pallach, Roman; Keupp, Julian; Schmid, Rochus; Inge, Andrew Ken; Henke, Sebastian; Chemical Science  (2026) –; doi:10.1039/D5SC08614K

data_1576489
_publ_section_title
;
 Deciphering the guest-free crystal structures and thermal breathing of
 the flexible metal-organic frameworks ZIF-7 and ZIF-9.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7185
_journal_page_last               7193
_journal_paper_doi               10.1039/d5sc08614k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C14 H10 N4 Zn'
_chemical_formula_sum            'C14 H10 N4 Zn'
_chemical_formula_weight         299.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                109.799(10)
_cell_angle_beta                 109.889(11)
_cell_angle_gamma                96.067(9)
_cell_formula_units_Z            6
_cell_length_a                   11.5640(18)
_cell_length_b                   14.4027(14)
_cell_length_c                   14.2930(16)
_cell_measurement_temperature    298(2)
_cell_volume                     2039.5(5)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'STOE STADI P'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.540598
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_pd_char_colour                  colourless
_pd_proc_ls_prof_R_factor        0.0181
_pd_proc_ls_prof_wR_expected     0.0096
_pd_proc_ls_prof_wR_factor       0.0233
_refine_ls_goodness_of_fit_all   2.42403
_refine_ls_number_parameters     96
_refine_ls_number_restraints     30
_refine_ls_R_I_factor            0.0121
_refine_ls_shift/su_max          0
_cod_data_source_file            d5sc08614k2.cif
_cod_data_source_block           added_by_encifer
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576489--1576492.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1576489
Deciphering the guest-free crystal structures and thermal breathing of the flexible metal-organic frameworks ZIF-7 and ZIF-9
Koutsianos, Athanasios; Svensson Grape, Erik; Pallach, Roman; Keupp, Julian; Schmid, Rochus; Inge, Andrew Ken; Henke, Sebastian; Chemical Science  (2026) –; doi:10.1039/D5SC08614K

data_1576490
_publ_section_title
;
 Deciphering the guest-free crystal structures and thermal breathing of
 the flexible metal-organic frameworks ZIF-7 and ZIF-9.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              7185
_journal_page_last               7193
_journal_paper_doi               10.1039/d5sc08614k
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C14 H10 N4 Co'
_chemical_formula_sum            'C14 H10 Co N4'
_chemical_formula_weight         299.64
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2025-10-06 deposited with the CCDC.	2026-02-09 downloaded from the CCDC.
;
_cell_angle_alpha                109.831(10)
_cell_angle_beta                 109.636(9)
_cell_angle_gamma                95.513(9)
_cell_formula_units_Z            6
_cell_length_a                   11.3961(17)
_cell_length_b                   14.3123(13)
_cell_length_c                   14.2295(16)
_cell_measurement_temperature    298(2)
_cell_volume                     1997.7(5)
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type
'BL9, Dortmunder Elektronenspeicherring-Anlage, Dortmund, Germany'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6199
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_density_meas      ?
_pd_char_colour                  violet
_pd_proc_ls_prof_R_factor        0.0292
_pd_proc_ls_prof_wR_expected     0.2083
_pd_proc_ls_prof_wR_factor       0.0389
_refine_ls_goodness_of_fit_all   0.18683
_refine_ls_number_parameters     75
_refine_ls_number_restraints     30
_refine_ls_R_I_factor            0.0136
_refine_ls_shift/su_max          0
_cod_data_source_file            d5sc08614k2.cif
_cod_data_source_block           added_by_encifer_CCDC1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'Not Measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1576489--1576492.cif.
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C14 H10 N4 Co'
_cod_database_code               1576490
Upgraded closed-loop recycling of PET for high-voltage solid-state electrolytes and their critical Li+ transport
Wang, Minghui; Li, Xihui; Zhang, Peng; Wang, Zhaoxu; Hao, Shu-Meng; He, Shuang; Qin, Xuan; Zhou, Guangmin; Zhou, Weidong; Energy & Environmental Science 19 (2026) 1969–1982; doi:10.1039/D5EE06034F

data_1576545
_publ_section_title
;
 Upgraded closed-loop recycling of PET for high-voltage solid-state
 electrolytes and their critical Li+ transport
;
_journal_issue                   6
_journal_name_full               'Energy &amp; Environmental Science'
_journal_page_first              1969
_journal_page_last               1982
_journal_paper_doi               10.1039/D5EE06034F
_journal_volume                  19
_journal_year                    2026
_chemical_formula_sum            'C12 H14 O6'
_chemical_formula_weight         254.230
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_block_doi                 10.5517/ccdc.csd.cc2k6bmr
_audit_creation_date             2024-05-15
_audit_creation_method
;
Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)

;
_audit_update_record
;
2024-05-31 deposited with the CCDC.	2026-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   5.6643(5)
_cell_length_b                   7.5093(6)
_cell_length_c                   26.967(2)
_cell_volume                     1147.04(16)
_refine_ls_R_factor_all          0.058
_cod_data_source_file            d5ee06034f2.cif
_cod_data_source_block           exp_9154
_cod_depositor_comments
'Adding full bibliography for 1576545--1576546.cif.'
_cod_original_cell_volume        1147.0(2)
_cod_original_sg_symbol_Hall     P_2ac_2ab
_cod_database_code               1576545
Manganese(II) complexes of tridentate 3N ligands as functional models of phenoxazinone synthase: Impact of ligand steric hindrance on reactivity
Palani, Narasimman; Karuppasamy, Gopalsamy; Bhuvanesh, Nattamai S. P.; Ajaykamal, Tamilarasan; Maurin, Guillaume; Sundaravel, Karuppasamy; New Journal of Chemistry  (2026) –; doi:10.1039/D5NJ03127C

data_7064251
_publ_section_title
;
 Manganese(ii) complexes of tridentate 3N ligands as functional models of
 phenoxazinone synthase: impact of ligand steric hindrance on reactivity
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              5768
_journal_page_last               5789
_journal_paper_doi               10.1039/D5NJ03127C
_journal_volume                  50
_journal_year                    2026
_chemical_formula_structural     '(Cu0.667 Sn0.328 Y0.005) Se'
_chemical_formula_sum            'Cu0.667 Se Sn0.328 Y0.005'
_chemical_name_common
'Copper tin yttrium selenide (0.667/0.328/0.005/1)'
_chemical_name_structure_type    ZnS-[cF8]
_space_group_IT_number           216
_space_group_name_Hall           'F -4 2 3'
_space_group_name_H-M_alt        'F -4 3 m'
_audit_creation_date             2024-08-01
_audit_update_record
;
2025-12-01 deposited with the CCDC.	2026-02-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   5.6948(6)
_cell_length_b                   5.6948(6)
_cell_length_c                   5.6948(6)
_cell_volume                     184.69(3)
_exptl_crystal_density_diffrn    5.78
_cod_data_source_file            d5nj03127c2.cif
_cod_data_source_block           128600-ICSD
_cod_depositor_comments
'Adding full bibliography for 7064251--7064253.cif.'
_cod_original_cell_volume        184.69
_cod_original_formula_sum        'Cu0.667 Se1 Sn0.328 Y0.005'
_cod_database_code               7064251
Photocatalyst-free visible-light-induced cross-dehydrogenative sulfenylation of aminocoumarins and amino-1,4-naphthoquinones
Sikdar, Papiya; Choudhuri, Tathagata; Das, Sourav; Paul, Suvam; Bagdi, Avik Kumar; New Journal of Chemistry 50 (2026) 4074–4079; doi:10.1039/D5NJ04082E

data_7064285
_publ_section_title
;
 Photocatalyst-free visible-light-induced cross-dehydrogenative
 sulfenylation of aminocoumarins and amino-1,4-naphthoquinones
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4074
_journal_page_last               4079
_journal_paper_doi               10.1039/D5NJ04082E
_journal_volume                  50
_journal_year                    2026
_chemical_formula_sum            'Ba0.95 Br1.52 Eu0.05 I0.48'
_chemical_name_systematic
;
Barium Europium Bromide Iodide (0.95/0.05/1.52/0.48)
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_H-M   'P n m a'
_audit_update_record
;
2018-02-28 deposited with the CCDC.	2026-02-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4678
_cell_length_b                   4.9958
_cell_length_c                   9.9513
_cell_volume                     420.974
_refine_ls_R_factor_all          0.0319
_cod_data_source_file            d5nj04082e2.cif
_cod_data_source_block           248305-ICSD
_cod_depositor_comments
'Adding full bibliography for 7064284--7064285.cif.'
_cod_original_cell_volume        420.97
_cod_database_code               7064285
Hierarchical hollow UiO-66-NH2/CdS heterostructure with synergistic mass transport and charge separation for enhanced photocatalytic hydrogen production
Liu, Yongling; Huang, Zhaohui; Zhang, Senlin; Zhan, Ruoning; Wang, Yingxinjie; Xie, Xiuqiang; Zhang, Nan; Catalysis Science & Technology 16 (2026) 1322–1331; doi:10.1039/D5CY01232E

data_1576630
_publ_section_title
;
 Hierarchical hollow UiO-66-NH2/CdS heterostructure with synergistic mass
 transport and charge separation for enhanced photocatalytic hydrogen
 production
;
_journal_issue                   4
_journal_name_full               'Catalysis Science &amp; Technology'
_journal_page_first              1322
_journal_page_last               1331
_journal_paper_doi               10.1039/D5CY01232E
_journal_volume                  16
_journal_year                    2026
_chemical_formula_sum            'C24 N3 O16 Zr3'
_chemical_formula_weight         859.93
_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'
_audit_block_doi                 10.5517/ccdc.csd.cc1mlz8g
_audit_update_record
;
2016-09-30 deposited with the CCDC.	2025-09-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   20.76973(31)
_cell_length_b                   20.76973
_cell_length_c                   20.76973
_cell_measurement_reflns_used    372
_cell_measurement_temperature    298(1)
_cell_measurement_theta_max      22.87
_cell_measurement_theta_min      1.73
_cell_volume                     8959.68(13)
_diffrn_ambient_temperature      298(1)
_diffrn_measurement_device_type  '17-BM at APS'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.72768
_pd_block_id
2015-11-15T20:23|UIO66-NH2_D250_FM3M__phase1|Wenqian_Xu||
_pd_phase_name
'from C:/GSAS/MyWork/2015-2/PNNLJune15/UiO66-NH2-heated/UiO66NH3-P2'
_cod_data_source_file            d5cy01232e1.cif
_cod_data_source_block           UIO66-NH2_D250_FM3M__phase_1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_geom_angle_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (41 times).

data item '_geom_bond_publ_flag' value 'N' was changed to 'n' in
accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (27 times).

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        8959.7(4)
_cod_original_formula_sum        'C24 N3.00 O16 Zr3'
_cod_database_code               1576630
Pasturel, Mathieu; Dorcet, Vincent; Szlawska, Maria; Pikul, Adam; To be published in Journal of Alloys and Compounds  () –; doi:

data_3000634
_journal_name_full
'To be published in Journal of Alloys and Compounds'
_chemical_formula_sum            'Al43 Ta4 U6'
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.0493(8)
_cell_length_b                   11.0493(8)
_cell_length_c                   17.7409(14)
_cell_measurement_temperature    150(2)
_cell_volume                     1875.8(2)
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.1
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_gt          0.033
_refine_ls_wR_factor_ref         0.0365
_cod_database_code               3000634
_cod_hold_until_date             2027-02-25
_cod_depositor_requested_release_date 2027-02-25
Pasturel, Mathieu; Dorcet, Vincent; Szlawska, Maria; Pikul, Adam; To be published in Journal of Alloys and Compounds  () –; doi:

data_3000635
_journal_name_full
'To be published in Journal of Alloys and Compounds'
_chemical_formula_sum            'Al43 Nb4 U6'
_space_group_name_Hall           '-P 6c 2'
_space_group_name_H-M_alt        'P 63/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_length_a                   11.0500(7)
_cell_length_b                   11.0500(7)
_cell_length_c                   17.7852(12)
_cell_measurement_temperature    150(2)
_cell_volume                     1880.7(2)
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_refine_ls_goodness_of_fit_ref   1.277
_refine_ls_R_factor_all          0.047
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1218
_cod_database_code               3000635
_cod_hold_until_date             2027-02-25
_cod_depositor_requested_release_date 2027-02-25
Unconventional magnetism and residual entropy in La<sub>7</sub>Os<sub>3</sub>O<sub>18</sub>.
Brennan, Ashley T.; Pelly, Maximilian T.; Gibbs, Alexandra S.; Rost, Andreas W.; Chemical communications (Cambridge, England) 62 (2026) 3508–3511; doi:10.1039/d5cc06230f

data_7135549
_publ_section_title
;
 Unconventional magnetism and residual entropy in
 La<sub>7</sub>Os<sub>3</sub>O<sub>18</sub>.
;
_journal_issue                   11
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3508
_journal_page_last               3511
_journal_paper_doi               10.1039/d5cc06230f
_journal_volume                  62
_journal_year                    2026
_chemical_formula_sum            'La84 O216 Os36'
_chemical_formula_weight         21972.08
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            12
_cell_length_a                   9.8639(5)
_cell_length_b                   9.8639
_cell_length_c                   56.3934(19)
_cell_measurement_temperature    293
_cell_volume                     4751.8(3)
_exptl_crystal_density_diffrn    7.6779
_pd_phase_name                   La7Os3O18
_cod_data_source_file            d5cc06230f1.cif
_cod_data_source_block           structure_1
_cod_original_cell_volume        4751.8(4)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7135549
Efficient separation of CH<sub>4</sub>/C<sub>2</sub>H<sub>6</sub>/C<sub>3</sub>H<sub>8</sub> enabled by an indium-tetracarboxylate MOF with cross-channel and amino sites.
He, Chaohui; Guo, Jinglin; Krishna, Rajamani; Jia, Zhenzhen; Zhang, Yujuan; Wang, Xiao-Qing; Hu, Tuoping; Dalton transactions (Cambridge, England : 2003) 55 (2026) 1114–1118; doi:10.1039/d5dt02718g

data_7720550
_publ_section_title
;
 Efficient separation of
 CH<sub>4</sub>/C<sub>2</sub>H<sub>6</sub>/C<sub>3</sub>H<sub>8</sub>
 enabled by an indium-tetracarboxylate MOF with cross-channel and amino
 sites.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1114
_journal_page_last               1118
_journal_paper_doi               10.1039/d5dt02718g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C16 In N2 O8'
_chemical_formula_sum            'C16 In N2 O8'
_chemical_formula_weight         463
_space_group_IT_number           131
_space_group_name_Hall           '-P 4c 2'
_space_group_name_H-M_alt        'P 42/m m c'
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      131
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_audit_update_record
;
2025-09-19 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.9607
_cell_length_b                   9.9607
_cell_length_c                   18.0472
_cell_measurement_temperature    298
_cell_volume                     1790.563
_diffrn_ambient_temperature      298
_diffrn_detector                 MYTHEN_1K
_diffrn_measurement_device_type  Bruker
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54059
_exptl_absorpt_coefficient_mu    5.497
_exptl_crystal_density_diffrn    0.859
_exptl_crystal_F_000             446.0
_pd_proc_ls_prof_R_factor        0.035
_pd_proc_ls_prof_wR_expected     0.027
_pd_proc_ls_prof_wR_factor       0.047
_refine_ls_goodness_of_fit_all   1.76
_refine_ls_hydrogen_treatment    none
_refine_ls_number_parameters     308
_refine_ls_number_restraints     173
_refine_ls_R_I_factor            0.059
_refine_ls_shift/su_max          0.001
_cod_data_source_file            d5dt02718g2.cif
_cod_data_source_block           I
_cod_original_cell_volume        1790.564
_cod_original_sg_symbol_Hall     '-P 4c;-2'
_cod_database_code               7720550