Targeted synthesis of a CrIII–O–VV core oxo-bridged complex: spectroscopic, magnetic and electrical properties
Androš Dubraja, Lidija; Žilić, Dijana; Olujić, Kristina; Pavić, Luka; Molčanov, Krešimir; Pajić, Damir; New Journal of Chemistry 45 (2021) 6336–6343; doi:10.1039/D1NJ00430A

data_7060436
_publ_section_title
;
 Targeted synthesis of a CrIII--O--VV core oxo-bridged complex:
 spectroscopic, magnetic and electrical properties
;
_journal_issue                   14
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              6336
_journal_page_last               6343
_journal_paper_doi               10.1039/D1NJ00430A
_journal_volume                  45
_journal_year                    2021
_chemical_formula_sum            'C24 H27 Cr N4 O15.5 V'
_chemical_formula_weight         722.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2021-02-16 deposited with the CCDC.	2021-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                92.281(3)
_cell_angle_beta                 81.867(4)
_cell_angle_gamma                96.178(3)
_cell_formula_units_Z            4
_cell_length_a                   12.4561(6)
_cell_length_b                   17.1390(5)
_cell_length_c                   13.9847(7)
_cell_measurement_reflns_used    6626
_cell_measurement_temperature    109(2)
_cell_measurement_theta_max      75.7360
_cell_measurement_theta_min      3.1620
_cell_volume                     2937.4(2)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'MERCURY 2020.3.0'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      109(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4323
_diffrn_detector_type            Ruby
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Nova'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_av_unetI/netI     0.0903
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20985
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        76.504
_diffrn_reflns_theta_max         76.504
_diffrn_reflns_theta_min         3.193
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Nova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.452
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prism
_exptl_crystal_F_000             1480
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.686
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_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
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_refine_ls_number_parameters     886
_refine_ls_number_reflns         10868
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0690
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1128P)^2^+0.7999P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1850
_refine_ls_wR_factor_ref         0.2115
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7303
_reflns_number_total             10868
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj00430a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
         Adding full bibliography for 7060436.cif.

2024-09-02
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum        'C48 H54 Cr2 N8 O31 V2'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1444.87
_cod_database_code               7060436
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              17671
_shelx_hkl_checksum              8838