Bis(2,4,7-trimethylindenyl)cobalt(II) and <i>rac</i>-2,2',4,4',7,7'-hexamethyl-1,1'-biindene
Raubenheimer, Helgard G.; Stenzel, Oleg; Esterhuysen, Matthias W.; Acta Crystallographica Section C 57 (2001) 1056–1059; doi:10.1107/S010827010100974X

data_2012198
_publ_section_title
;
 Bis(2,4,7-trimethylindenyl)cobalt(II) and
 <i>rac</i>-2,2',4,4',7,7'-hexamethyl-1,1'-biindene
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1056
_journal_page_last               1059
_journal_paper_doi               10.1107/S010827010100974X
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C24 H26'
_chemical_formula_sum            'C24 H26'
_chemical_formula_weight         314.47
_chemical_melting_point          445.15
_chemical_name_systematic
;
rac-1,1'-Bis(2,4,7-trimethylindene)
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.942(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1229(4)
_cell_length_b                   9.6880(4)
_cell_length_c                   15.7045(6)
_cell_measurement_reflns_used    8928
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.41
_cell_measurement_theta_min      2.49
_cell_volume                     1797.59(12)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999) '
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP-III for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f and \w scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0398
_diffrn_reflns_av_sigmaI/netI    .0808
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8928
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    .065
_exptl_absorpt_correction_T_max  .9890
_exptl_absorpt_correction_T_min  .9751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .17
_refine_diff_density_max         .192
_refine_diff_density_min         -.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .953
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .953
_refine_ls_R_factor_all          .1100
_refine_ls_R_factor_gt           .0476
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0538P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1147
_reflns_number_gt                2298
_reflns_number_total             4024
_reflns_threshold_expression     I>\2s(I)
_cod_data_source_file            de1172.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '172\%C' was changed to '445.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '172\%C' was changed to '445.15' - it
was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012198
_cod_database_fobs_code          2012198