Synthesis of 4:5-Benzo-1-cobalta-2-silacyclopentenes and their Reactions with Alkynes and Alkenes: An Expedient Route to Silicon-Containing Polycyclic Frameworks
Agenet, Nicolas; Mirebeau, Jean-Hugues; Petit, Marc; Thouvenot, René; Gandon, Vincent; Malacria, Max; Aubert, Corinne; Organometallics 26 (2007) 819–; doi:10.1021/om0607245

data_4072502
_publ_section_title
;
 Synthesis of 4:5-Benzo-1-cobalta-2-silacyclopentenes and their Reactions
 with Alkynes and Alkenes:&#x00A0; An Expedient Route to
 Silicon-Containing Polycyclic Frameworks
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              819
_journal_paper_doi               10.1021/om0607245
_journal_volume                  26
_journal_year                    2007
_chemical_formula_moiety         'C26 H26 Si1'
_chemical_formula_sum            'C26 H26 Si'
_chemical_formula_weight         366.58
_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
_audit_creation_date             05-11-22
_audit_creation_method           CRYSTALS_ver_12.82
_cell_angle_alpha                100.878(5)
_cell_angle_beta                 96.738(5)
_cell_angle_gamma                113.755(4)
_cell_formula_units_Z            2
_cell_length_a                   9.6526(4)
_cell_length_b                   10.6303(8)
_cell_length_c                   11.3573(7)
_cell_measurement_reflns_used    87
_cell_measurement_temperature    250
_cell_measurement_theta_max      21
_cell_measurement_theta_min      4
_cell_volume                     1022.95(12)
_computing_cell_refinement       'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'COLLECT. Nonius (1997-2001).'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      250
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18799
_diffrn_reflns_theta_full        25.196
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_min         2.411
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.122
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.98
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.190
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0692
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0373
_refine_ls_shift/su_max          0.000526
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 1.13 0.340 0.776 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0636
_refine_ls_wR_factor_gt          0.0434
_refine_ls_wR_factor_ref         0.0434
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              15
_reflns_limit_l_min              0
_reflns_number_gt                3938
_reflns_number_total             5897
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            om0607245si20060809_100020.cif
_cod_data_source_block           CRYSTALS2_cif
_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 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C26 H26 Si1'
_cod_database_code               4072502