Scrutinizing Low-Spin Cr(II) Complexes
Christopher C. Scarborough; Stephen Sproules; Christian J. Doonan; Karl S. Hagen; Thomas Weyhermüller; Karl Wieghardt; Inorganic Chemistry 51 (2012) 6969–6982; doi:10.1021/ic300882r

data_4329564
_publ_contact_author_address
;
Department of Chemistry
Emory University
Atlanta, GA 30322
;
_publ_contact_author_email       khagen@emory.edu
_publ_contact_author_fax         1-404-727-6586
_publ_contact_author_name        'Karl S. Hagen'
_publ_contact_author_phone       1-404-727-6556
_publ_section_title
;
 Scrutinizing Low-Spin Cr(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6969
_journal_page_last               6982
_journal_paper_doi               10.1021/ic300882r
_journal_volume                  51
_journal_year                    2012
_chemical_compound_source        'tetrahydrofurane, pentane'
_chemical_formula_sum            'C36 H48 Cl2 Cr N4'
_chemical_formula_weight         659.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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_block_code                WGT-CS-175-01
_audit_creation_date             2011-05-19
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.375(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   25.027(5)
_cell_length_b                   11.599(2)
_cell_length_c                   53.487(9)
_cell_measurement_reflns_used    9994
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.7132
_cell_measurement_theta_min      2.2445
_cell_volume                     15526(5)
_computing_cell_refinement       'SAINT software (Bruker AXS, 2004)'
_computing_data_collection       'APEX2 (Bruker AXS, 2008)'
_computing_data_reduction        'SAINT software (Bruker AXS, 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 66.67
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker-AXS Kappa Mach3 APEX-II'
_diffrn_measurement_method       'CCD \f- and \w-scans'
_diffrn_radiation_monochromator  'Incoatec Helios mirrors'
_diffrn_radiation_source         '0.2 x 2mm^2^ focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       63
_diffrn_reflns_limit_l_min       -63
_diffrn_reflns_number            253579
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    0.459
_exptl_absorpt_correction_T_max  0.95376
_exptl_absorpt_correction_T_min  0.91097
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'SADABS (Bruker AXS, 2008)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_description       prism
_exptl_crystal_F_000             5600
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_platon_squeeze_details
;
 At least three molecules of extremly disordered THF could be identified
 in the asymmetric unit
;
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1694
_refine_ls_number_reflns         27334
_refine_ls_number_restraints     102
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0416P)^2^+26.2542P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                21283
_reflns_number_total             27334
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300882r_si_002_3.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     '-p 2ybc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4329564