Coordination of o-benzosemiquinonate, o-iminobenzosemiquinonate and aldimine anion radicals to oxidovanadium(IV)
Shit, Madhusudan; Bera, Sachinath; Maity, Suvendu; Weyhermueller, Thomas; Ghosh, Prasanta; New J. Chem. 41 (2017) 4564–4572; doi:10.1039/C7NJ00186J

data_7056121
_publ_section_title
;
 Coordination of o-benzosemiquinonate, o-iminobenzosemiquinonate and
 aldimine anion radicals to oxidovanadium(IV)
;
_journal_issue                   11
_journal_name_full               'New J. Chem.'
_journal_page_first              4564
_journal_page_last               4572
_journal_paper_doi               10.1039/C7NJ00186J
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C22 H15 N4 O5 V'
_chemical_formula_weight         466.32
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.3670(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4417(3)
_cell_length_b                   17.7670(5)
_cell_length_c                   10.7908(3)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.02
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_cell_volume                     1962.62(10)
_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0435
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
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_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16585
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.310
_diffrn_reflns_theta_min         2.733
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.955
_exptl_absorpt_correction_T_min  0.876
_exptl_crystal_colour            brown
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_refine_ls_R_factor_all          0.0872
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_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^)+(0.0729P)^2^+1.3445P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1565
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3424
_reflns_number_total             4857
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00186j2.cif
_cod_data_source_block           5
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_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.927
_shelxl_version_number           2014/6
_shelx_res_checksum              17036