Oxo-Bridged Dinuclear Chromium(III) Complexes: Correlation between the Optical and Magnetic Properties and the Basicity of the Oxo Bridge.
Morsing, Thorbjørn J; Bendix, Jesper; Weihe, Høgni; Døssing, Anders; Inorganic chemistry 53 (2014) 2996–3003; doi:10.1021/ic4027927

data_4337683
_publ_section_title
;
 Oxo-Bridged Dinuclear Chromium(III) Complexes: Correlation between the
 Optical and Magnetic Properties and the Basicity of the Oxo Bridge.
;
_journal_issue                   6
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2996
_journal_page_last               3003
_journal_paper_doi               10.1021/ic4027927
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C20 H30 Cr2 N10 O, 4(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C24 H36 Cr2 F24 N12 O P4'
_chemical_formula_weight         1192.53
_chemical_name_systematic
; 
 mu-oxo-bis[pentakis(methylisocyanide)chromium(III)]hexafluorophosphate 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.000
_cell_angle_beta                 122.232(8)
_cell_angle_gamma                90.000
_cell_formula_units_Z            2
_cell_length_a                   10.3130(12)
_cell_length_b                   22.2650(19)
_cell_length_c                   12.4310(10)
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.17
_cell_measurement_theta_min      1.7
_cell_volume                     2414.5(5)
_computing_cell_refinement       'COLLECT (Nonius, 1999)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            28297
_diffrn_reflns_theta_full        28.17
_diffrn_reflns_theta_max         28.17
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.821
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
Gaussian integration (Coppens, 1970)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.169
_refine_diff_density_max         0.784
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5847
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0702
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1142P)^2^+5.8056P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1967
_refine_ls_wR_factor_ref         0.2206
_reflns_number_gt                4762
_reflns_number_total             5847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4027927_si_002.cif
_cod_data_source_block           kcd1039
_cod_original_cell_volume        2414.5(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4337683