Extended chains in vanadium O-centered complex [V<sub>4</sub>OSe<sub>8</sub>I<sub>5</sub>]<sub>∞</sub>: synthesis and structure.
Galiev, R. R.; Komarov, V. Y.; Ryzhikov, M. R.; Kozlova, S. G.; Kuznetsov, V. A.; Grayfer, E. D.; Artemkina, S. B.; Fedorov, V. E.; Dalton transactions (Cambridge, England : 2003) 54 (2025) 2147–2155; doi:10.1039/d4dt02758b

data_7717686
_publ_section_title
;
 Extended chains in vanadium O-centered complex
 [V<sub>4</sub>OSe<sub>8</sub>I<sub>5</sub>]<sub>&#x221e;</sub>: synthesis
 and structure.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2147
_journal_page_last               2155
_journal_paper_doi               10.1039/d4dt02758b
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'I5 O Se8 V4'
_chemical_formula_sum            'I5 O Se8 V4'
_chemical_formula_weight         1485.94
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     dual
_audit_creation_date             2024-07-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-07-12 deposited with the CCDC.	2024-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 123.649(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.1319(13)
_cell_length_b                   5.8841(3)
_cell_length_c                   18.0933(9)
_cell_measurement_reflns_used    3774
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.32
_cell_measurement_theta_min      2.32
_cell_volume                     1872.81(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 PIXEL
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
 Data collection was performed by Dr. V.Yu. Komarov in XRD Facility
 of NIIC SB RAS
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture, PHOTON-III CMOS'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0444
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11066
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.503
_diffrn_reflns_theta_min         2.316
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    25.707
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.5179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1089 before and 0.0521 after correction.
The Ratio of minimum to maximum transmission is 0.6940.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    5.270
_exptl_crystal_description       needle
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.062
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.004
_refine_diff_density_max         1.368
_refine_diff_density_min         -4.266
_refine_diff_density_rms         0.366
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2859
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+40.6730P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1032
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2268
_reflns_number_total             2859
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt02758b3.cif
_cod_data_source_block           sp387_s2_150k
_cod_depositor_comments          'Adding full bibliography for 7717686.cif.'
_cod_database_code               7717686
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.904
_shelx_estimated_absorpt_t_min   0.299
_olex2_refinement_description
;
;
_shelx_res_checksum              15043
_olex2_submission_special_instructions 'No special instructions were received'