Long-Lived LMCT in a d0Vanadium(V) Complex by Internal Conversion to a State of 3dxyCharacter
Choing, Stephanie N.; Francis, Aaron J.; Clendenning, Graham; Schuurman, Michael S.; Sommer, Roger D.; Tamblyn, Isaac; Weare, Walter W.; Cuk, Tanja; The Journal of Physical Chemistry C 119 (2015) 17029–; doi:10.1021/acs.jpcc.5b00513

data_1529074
_publ_section_title
;
 Long-Lived LMCT in a d0Vanadium(V) Complex by Internal Conversion to a
 State of 3dxyCharacter
;
_journal_issue                   30
_journal_name_full               'The Journal of Physical Chemistry C'
_journal_page_first              17029
_journal_paper_doi               10.1021/acs.jpcc.5b00513
_journal_volume                  119
_journal_year                    2015
_chemical_formula_moiety         'C18 H18 F2 N O4 V'
_chemical_formula_sum            'C18 H18 F2 N O4 V'
_chemical_formula_weight         401.27
_chemical_name_common            VOLF-1
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 107.241(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.7691(6)
_cell_length_b                   7.9596(2)
_cell_length_c                   25.4492(8)
_cell_measurement_reflns_used    170
_cell_measurement_temperature    110.(2)
_cell_measurement_theta_max      29.9646
_cell_measurement_theta_min      4.3812
_cell_volume                     3437.67(18)
_computing_cell_refinement       'APEX2 v2012.4-3 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service v2013.12.0.0'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS Inc., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-Nonius X8 Kappa APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            62290
_diffrn_reflns_theta_full        32.03
_diffrn_reflns_theta_max         32.03
_diffrn_reflns_theta_min         1.66
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2008/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            orange-brown
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blade
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.332
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.487
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     473
_refine_ls_number_reflns         11959
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0434P)^2^+2.0240P]
where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0992
_reflns_number_gt                9452
_reflns_number_total             11959
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jp5b00513_si_002.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1529074.cif.'
_cod_database_code               1529074
_shelx_res_checksum              11559
_shelx_hkl_checksum              89084