Coordination of o-benzosemiquinonate, o-iminobenzosemiquinonate, 4,4′-di-tert-butyl-2,2′-bipyridine and 1,10-phenanthroline anion radicals to oxidovanadium(iv)
Shit, Madhusudan; Maity, Suvendu; Bera, Sachinath; Weyhermüller, Thomas; Ghosh, Prasanta; New J. Chem. 40 (2016) 10305–; doi:10.1039/C6NJ02220K

data_7055826
_publ_section_title
;
 Coordination of o-benzosemiquinonate, o-iminobenzosemiquinonate,
 4,4&#x2032;-di-tert-butyl-2,2&#x2032;-bipyridine and 1,10-phenanthroline
 anion radicals to oxidovanadium(iv)
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10305
_journal_paper_doi               10.1039/C6NJ02220K
_journal_volume                  40
_journal_year                    2016
_chemical_formula_sum            'C26 H18 N4 O3 V'
_chemical_formula_weight         485.38
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-10-05 deposited with the CCDC.
2016-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.290(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.5463(13)
_cell_length_b                   8.3435(5)
_cell_length_c                   25.3092(15)
_cell_measurement_reflns_used    9865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.73
_cell_measurement_theta_min      2.53
_cell_volume                     4344.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.888
_diffrn_reflns_limit_h_max       31
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            30617
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.888
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.952
_diffrn_reflns_theta_min         2.634
_diffrn_source                   Mo
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_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker AXS Inc. 2007)'
_exptl_crystal_colour            red
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+28.9755P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1845
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5386
_reflns_number_total             6679
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02220k2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7055826--7055828.cif.'
_cod_database_code               7055826
_shelxl_version_number           2014/6
_shelx_res_checksum              67651