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_4115012
_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_compound_source        'Prof. T. Hanusa - Vanderbilt'
_chemical_formula_structural     '[1-tBu)C9H6]2Cr'
_chemical_formula_sum            'C26 H30 Cr'
_chemical_formula_weight         394.50
_chemical_name_common            00021a
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 113.714(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7902(11)
_cell_length_b                   10.9413(13)
_cell_length_c                   10.6855(12)
_cell_measurement_temperature    173(2)
_cell_volume                     1048.0(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9328
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_description       Block
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.287
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.985
_refine_ls_goodness_of_fit_obs   1.168
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2388
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_restrained_S_obs      1.168
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_obs          0.0369
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0885
_refine_ls_wR_factor_obs         0.0833
_reflns_number_observed          1551
_reflns_number_total             2388
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja012390a_1.cif
_cod_data_source_block           00021a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0410P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4115012