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_4328567
_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         'C72 H100 Cr N2'
_chemical_formula_sum            'C72 H100 Cr N2'
_chemical_formula_weight         1045.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                70.389(3)
_cell_angle_beta                 81.988(3)
_cell_angle_gamma                80.301(3)
_cell_formula_units_Z            1
_cell_length_a                   10.341(2)
_cell_length_b                   11.392(2)
_cell_length_c                   14.585(3)
_cell_measurement_reflns_used    9933
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.39
_cell_volume                     1589.0(5)
_computing_cell_refinement       'SAINT (7.46A) (Bruker, 2006)'
_computing_data_collection       'SMART (Version 5.054) (Bruker, 2002)'
_computing_data_reduction        'SAINT (7.46A) (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL 5.1, XP (Sheldrick, 1994)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       '\w and \f'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14233
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.9393
_exptl_absorpt_correction_T_min  0.9139
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2008/3 (Sheldrick, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_meas      0
_exptl_crystal_description       Rod
_exptl_crystal_F_000             570
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.29
_refine_diff_density_max         1.863
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         7278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1487P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1829
_refine_ls_wR_factor_ref         0.1932
_reflns_number_gt                6140
_reflns_number_total             7278
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202661n_si_001_1.cif
_cod_data_source_block           wam30fmi
_cod_original_cell_volume        1589.0(6)
_cod_database_code               4328567