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_4328570
_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         '2(C48 H52 Cr N2), C6 H14'
_chemical_formula_sum            'C102 H118 Cr2 N4'
_chemical_formula_weight         1504.00
_chemical_name_systematic
; 

 ? 

;
_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                77.851(3)
_cell_angle_beta                 82.704(2)
_cell_angle_gamma                86.023(2)
_cell_formula_units_Z            2
_cell_length_a                   13.1525(5)
_cell_length_b                   17.6782(8)
_cell_length_c                   18.5516(7)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.26
_cell_measurement_theta_min      2.45
_cell_volume                     4178.7(3)
_computing_cell_refinement       'SAINT (7.68A) (Bruker, 2009)'
_computing_data_collection       'Apex2 (2010-7) (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 0.909
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Bruker Duo APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0791
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14015
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    2.515
_exptl_absorpt_correction_T_max  0.7072
_exptl_absorpt_correction_T_min  0.3941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS V2008/4 (Sheldrick, 2008)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_description       Block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.698
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1015
_refine_ls_number_reflns         14018
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0935
_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^)+(0.1528P)^2^+8.6790P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2460
_refine_ls_wR_factor_ref         0.2557
_reflns_number_gt                12193
_reflns_number_total             14018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202661n_si_001_4.cif
_cod_data_source_block           jb13tw52
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'Constr' changed to 'constr'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4328570