Cyclohexane-Linked Indenyl Rings in 5,8-Bis(trimethylsilyl)-6,7,12b,12c-tetrahydroindeno[2,1-<i>c</i>]fluorene
Olmstead, M. M.; Hitchcock, S. R.; Nantz, M. H.; Acta Crystallographica Section C 52 (1996) 1523–1525; doi:10.1107/S0108270196000054

data_2004949
_publ_contact_author
;
Dr Marilyn M. Olmstead
Department of Chemistry
University of California
Davis
CA 95616
USA
;
_publ_section_title
;
 Cyclohexane-Linked Indenyl Rings in
 5,8-Bis(trimethylsilyl)-6,7,12b,12c-tetrahydroindeno[2,1-<i>c</i>]fluorene
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1523
_journal_page_last               1525
_journal_paper_doi               10.1107/S0108270196000054
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C26 H32 Si2'
_chemical_formula_sum            'C26 H32 Si2'
_chemical_formula_weight         400.71
_chemical_name_systematic
;
5,8-Bis(trimethylsilyl)-6,7-dihydroindeno[2,1c]fluorene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                98.105(15)
_cell_angle_beta                 108.339(14)
_cell_angle_gamma                106.541(15)
_cell_formula_units_Z            2
_cell_length_a                   10.082(2)
_cell_length_b                   10.912(2)
_cell_length_c                   12.228(2)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      16.8
_cell_measurement_theta_min      5.4
_cell_volume                     1184.1(4)
_computing_cell_refinement       'Siemens P3 software'
_computing_data_collection       'Siemens P3 software'
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    'SHELXTL XP'
_computing_publication_material  'SHELXTL XCIF'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4186
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        <0.6
_diffrn_standards_interval_count 197
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'yellow-orange dichroic'
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.034
_refine_ls_goodness_of_fit_obs   1.071
_refine_ls_hydrogen_treatment
;
Methyl H atoms treated as rigid groups, others refined; all displacement
parameters fixed at 0.045\%A^2^
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_restrained_S_obs      1.071
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_obs          0.0520
_refine_ls_shift/esd_max         -0.236
_refine_ls_shift/esd_mean        0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0586P)^2^ + 0.8448P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1357
_refine_ls_wR_factor_obs         0.1231
_reflns_number_observed          3267
_reflns_number_total             4186
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1209.cif
_cod_data_source_block           mn408
_cod_database_code               2004949