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_7115569
_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            'C88 H100 B Cr F24 N6'
_chemical_formula_weight         1760.54
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2013
_cell_angle_alpha                90
_cell_angle_beta                 114.243(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.049(12)
_cell_length_b                   17.219(9)
_cell_length_c                   25.078(13)
_cell_measurement_reflns_used    988
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      18.66
_cell_measurement_theta_min      2.35
_cell_volume                     8682(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_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, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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  0.1178
_diffrn_reflns_av_unetI/netI     0.0944
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            116088
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.366
_diffrn_reflns_theta_min         1.574
_exptl_absorpt_coefficient_mu    0.231
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.857952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 (Bruker, 2007)'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3660
_refine_diff_density_max         0.807
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1093
_refine_ls_number_reflns         21671
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+1.5588P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1347
_refine_ls_wR_factor_ref         0.1695
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11932
_reflns_number_total             21671
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc03332a2.cif
_cod_data_source_block           klat886
_cod_original_cell_volume        8681(8)
_cod_database_code               7115569
_shelxl_version_number           2013-4
_shelx_res_checksum              24209