Charge transfer from cobaltammine complex cations to metal fluoride anions in molecular solids with novel photoelectronic effects (metal: zirconium, titanium).
Du, Yu; Yu, Jihong; Hong, Xueming; Li, Xuejin; Tian, Xiaoqing; Dalton transactions (Cambridge, England : 2003) 43 (2014) 14039–14044; doi:10.1039/c4dt01543f

data_7031787
_publ_section_title
;
 Charge transfer from cobaltammine complex cations to metal fluoride
 anions in molecular solids with novel photoelectronic effects (metal:
 zirconium, titanium).
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14039
_journal_page_last               14044
_journal_paper_doi               10.1039/c4dt01543f
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C6 H24 Co F11 N6 Ti2'
_chemical_formula_weight         544.04
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.98(3)
_cell_angle_beta                 96.26(3)
_cell_angle_gamma                113.76(3)
_cell_formula_units_Z            2
_cell_length_a                   7.9858(16)
_cell_length_b                   8.3733(17)
_cell_length_c                   14.325(3)
_cell_measurement_temperature    293(2)
_cell_volume                     864.7(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0564
_diffrn_reflns_av_sigmaI/netI    0.0800
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8037
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.20
_exptl_absorpt_coefficient_mu    1.966
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_refine_diff_density_max         0.818
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0843P)^2^+1.3247P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1889
_reflns_number_gt                2400
_reflns_number_total             3917
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01543f3.cif
_cod_data_source_block           c
_cod_depositor_comments
'Adding full bibliography for 7031787--7031788.cif.'
_cod_original_cell_volume        864.7(3)
_cod_database_code               7031787