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_7032412
_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            'C18 H59 Cl Co F6 N6 O3.5 P0 Si0 Zr'
_chemical_formula_weight         715.31
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.592(4)
_cell_length_b                   13.944(3)
_cell_length_c                   18.920(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5623(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0562
_diffrn_reflns_av_sigmaI/netI    0.0497
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25438
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    1.130
_exptl_crystal_density_diffrn    1.690
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_refine_diff_density_max         4.324
_refine_diff_density_min         -5.368
_refine_diff_density_rms         0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         6357
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.1614
_refine_ls_R_factor_gt           0.1406
_refine_ls_shift/su_max          0.267
_refine_ls_shift/su_mean         0.039
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.4200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4438
_refine_ls_wR_factor_ref         0.4743
_reflns_number_gt                4735
_reflns_number_total             6357
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031788
_cod_data_source_file            c4dt01543f2.cif
_cod_data_source_block           a
_cod_original_formula_sum        'C18 H59 Cl Co F6 N6 O3.50 P0 Si0 Zr'
_cod_database_code               7032412