An Effective and Selective Route to 1,5-Dihydropolyalkylateds-Indacenes: Characterization of Their Mono- and Dianions by Silylation. Structure oftrans-1,5-Bis(trimethylsilyl)-2,6-diethyl-4,8-dimethyl-s-indacene
Dahrouch, Mohamed R.; Jara, Paul; Mendez, Loreto; Portilla, Yoany; Abril, Diana; Alfonso, Geraldo; Chavez, Ivonne; Manriquez, Juan M.; Rivière-Baudet, Monique; Rivière, Pierre; Castel, Annie; Rouzaud, Jacques; Gornitzka, Heinz; Organometallics 20 (2001) 5591–; doi:10.1021/om010119w

data_4077304
_publ_section_title
;
 An Effective and Selective Route to
 1,5-Dihydropolyalkylateds-Indacenes:&#x00A0; Characterization of Their
 Mono- and Dianions by Silylation. Structure
 oftrans-1,5-Bis(trimethylsilyl)-2,6-diethyl-4,8-dimethyl-s-indacene
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              5591
_journal_paper_doi               10.1021/om010119w
_journal_volume                  20
_journal_year                    2001
_chemical_formula_sum            'C12 H19 Si'
_chemical_formula_weight         191.36
_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                80.1470(10)
_cell_angle_beta                 75.4800(10)
_cell_angle_gamma                77.4420(10)
_cell_formula_units_Z            2
_cell_length_a                   7.1030(3)
_cell_length_b                   8.9690(4)
_cell_length_c                   9.5849(5)
_cell_measurement_reflns_used    3673
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      33.628
_cell_measurement_theta_min      3.014
_cell_volume                     572.57(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.899
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0156
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6438
_diffrn_reflns_theta_full        33.67
_diffrn_reflns_theta_max         33.67
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.161
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.627274
_exptl_absorpt_correction_type   semi-empirical
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'?'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             210
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0668P)^2^+0.2045P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                3433
_reflns_number_total             4082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om010119w.cif
_cod_data_source_block           12B1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077304