Two-Coordinate, Quasi-Two-Coordinate, and Distorted Three Coordinate, T-Shaped Chromium(II) Amido Complexes: Unusual Effects of Coordination Geometry on the Lowering of Ground State Magnetic Moments
Jessica N. Boynton; W. Alexander Merrill; William M. Reiff; James C. Fettinger; Philip P. Power; Inorganic Chemistry 51 (2012) 3212–3219; doi:10.1021/ic202661n

data_4328568
_publ_section_title
;
 Two-Coordinate, Quasi-Two-Coordinate, and Distorted Three Coordinate,
 T-Shaped Chromium(II) Amido Complexes: Unusual Effects of Coordination
 Geometry on the Lowering of Ground State Magnetic Moments
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3212
_journal_page_last               3219
_journal_paper_doi               10.1021/ic202661n
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C60 H76 Cr N2'
_chemical_formula_sum            'C60 H76 Cr N2'
_chemical_formula_weight         877.23
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_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.5310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7222(3)
_cell_length_b                   20.3204(6)
_cell_length_c                   11.2743(4)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.85
_cell_measurement_theta_min      2.61
_cell_volume                     2456.33(13)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2010-11.3) (Bruker, 2010)'
_computing_data_reduction        'SAINT (7.68A) (Bruker, 2009)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_T_max  0.9491
_exptl_absorpt_correction_T_min  0.9366
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/1 (Sheldrick, 2008)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.186
_exptl_crystal_description       Block
_exptl_crystal_F_000             948
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5639
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+1.2099P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0949
_refine_ls_wR_factor_ref         0.1011
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202661n_si_001_2.cif
_cod_data_source_block           jb4fmi
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4328568