Spin-State Alteration from Sterically Enforced Ligand Rotation in Bis(indenyl)chromium(II) Complexes1
Erik D. Brady; Jason S. Overby; M. Brett Meredith; Adam B. Mussman; Michael A. Cohn; Timothy P. Hanusa; Gordon T. Yee; Maren Pink; Journal of the American Chemical Society 124 (2002) 9556–9566; doi:10.1021/ja012390a

data_4115013
_publ_section_title
;
 Spin-State Alteration from Sterically Enforced Ligand Rotation in
 Bis(indenyl)chromium(II) Complexes1
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9556
_journal_page_last               9566
_journal_paper_doi               10.1021/ja012390a
_journal_volume                  124
_journal_year                    2002
_chemical_formula_structural     '[1,3-(SiMe3)2C9H5]2Cr'
_chemical_formula_sum            'C31.5 H49.5 Cr Si4'
_chemical_formula_weight         592.57
_chemical_name_common            00066
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.973(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.098(1)
_cell_length_b                   16.192(2)
_cell_length_c                   38.358(4)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    173(2)
_cell_volume                     6883.6(13)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'SMART Platform CCD, Bruker'
_diffrn_measurement_method       omega-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  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            38919
_diffrn_reflns_theta_full        25.06
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    0.490
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.772601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing (1995)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_description       plate
_exptl_crystal_F_000             2548
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.212
_refine_diff_density_min         -1.579
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         12158
_refine_ls_number_restraints     364
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0830
_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^)+(0.0604P)^2^+41.3068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2096
_reflns_number_gt                7881
_reflns_number_total             12158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja012390a_2.cif
_cod_data_source_block           00066
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scans' was replaced
with the value 'multi-scan' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        6883.6(11)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C31.50 H49.50 Cr Si4'
_cod_database_code               4115013