An electron transfer series of octahedral chromium complexes containing a redox non-innocent alpha-diimine ligand
Jingmei Shen; Glenn P. A. Yap; William E. Barker IV; William E. Geiger; Klaus H. Theopold; Chem.Commun. 50 (2014) 10626–; doi:10.1039/C4cc03332A

data_7115570
_publ_section_title
;
 An electron transfer series of octahedral chromium complexes containing a
 redox non-innocent alpha-diimine ligand
;
_journal_name_full               Chem.Commun.
_journal_page_first              10626
_journal_paper_doi               10.1039/C4cc03332A
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C108 H100 B2 Cl4 Cr F48 N6'
_chemical_formula_weight         2609.35
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                79.116(10)
_cell_angle_beta                 77.828(10)
_cell_angle_gamma                70.078(10)
_cell_formula_units_Z            2
_cell_length_a                   13.962(9)
_cell_length_b                   17.728(11)
_cell_length_c                   26.214(16)
_cell_measurement_reflns_used    975
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      17.12
_cell_measurement_theta_min      2.39
_cell_volume                     5915(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1206
_diffrn_reflns_av_unetI/netI     0.2075
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            81558
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.296
_diffrn_reflns_theta_min         1.647
_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       block
_exptl_crystal_F_000             2648
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.087
_refine_diff_density_max         1.059
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1498
_refine_ls_number_reflns         29142
_refine_ls_number_restraints     2814
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.2414
_refine_ls_R_factor_gt           0.0936
_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^)+(0.1200P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2379
_refine_ls_wR_factor_ref         0.2960
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10284
_reflns_number_total             29142
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc03332a2.cif
_cod_data_source_block           klat923s_sq
_cod_database_code               7115570
_shelx_estimated_absorpt_t_min   0.962
_shelx_estimated_absorpt_t_max   0.973
_shelxl_version_number           2013-4
_shelx_res_checksum              95785
_shelx_fab_checksum              87073