Perchlorinated vanadyl tetrapyrazinoporphyrazine: spectral, redox and magnetic properties
Finogenov, Daniil N.; Faraonov, Maxim A.; Kopylova, Alina S.; Ivanov, Timur E.; Romanenko, Nikita R.; Yakushev, Ilya A.; Konarev, Dmitri V.; Stuzhin, Pavel A.; New Journal of Chemistry 48 (2024) 10067–10073; doi:10.1039/D4NJ01145G

data_7063330
_publ_section_title
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 Perchlorinated vanadyl tetrapyrazinoporphyrazine: spectral, redox and
 magnetic properties
;
_journal_issue                   22
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10067
_journal_page_last               10073
_journal_paper_doi               10.1039/D4NJ01145G
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C24 Cl8 N16 O V, 2(C18 H36 K N2 O6)'
_chemical_formula_sum            'C60 H72 Cl8 K2 N20 O13 V'
_chemical_formula_weight         1694.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2023-06-22 deposited with the CCDC.	2024-05-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.879(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.429(3)
_cell_length_b                   14.116(3)
_cell_length_c                   18.892(5)
_cell_measurement_reflns_used    17212
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.517
_cell_measurement_theta_min      1.973
_cell_volume                     3762.4(15)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       \f
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75268
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0648
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22884
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        26.517
_diffrn_reflns_theta_max         26.517
_diffrn_reflns_theta_min         1.973
_exptl_absorpt_coefficient_mu    0.699
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_description       nugget
_exptl_crystal_F_000             1746
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.340
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     584
_refine_ls_number_reflns         6346
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0608
_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^)+7.6062P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1429
_refine_ls_wR_factor_ref         0.1472
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5457
_reflns_number_total             6346
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4nj01145g2.cif
_cod_data_source_block           ma27
_cod_depositor_comments
;
The following automatic conversions were performed:

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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063330
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.850
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              6034