Synthesis and structural characterization of a silacycloheptadiene
Sohn, Honglae; Woo, Hee-Gweon; Powell, Douglas R.; Chemical Communications  (2000) 697–; doi:10.1039/b000585l

data_7110868
_publ_section_title
;
 Synthesis and structural characterization of a silacycloheptadiene
;
_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              697
_journal_paper_doi               10.1039/b000585l
_journal_year                    2000
_chemical_formula_moiety         'C36 H25 Cl Si'
_chemical_formula_structural     'C36 H25 Cl Si'
_chemical_formula_sum            'C36 H25 Cl Si'
_chemical_formula_weight         521.10
_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                 101.333(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1677(3)
_cell_length_b                   16.5631(4)
_cell_length_c                   18.6634(6)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.0
_cell_volume                     2778.70(15)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL+ (Sheldrick, 1994)'
_computing_publication_material  'SHELXTL+ (Sheldrick, 1994)'
_computing_structure_refinement  'SHELXTL+ (Sheldrick, 1994)'
_computing_structure_solution    'SHELXTL+ (Sheldrick, 1994)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       'Siemens P4/CCD'
_diffrn_measurement_method       'phi scan frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13288
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        -0.06
_diffrn_standards_number         403
_exptl_absorpt_coefficient_mu    0.204
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent prism'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_obs          0.0394
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.9732P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_obs         0.0970
_reflns_number_observed          5178
_reflns_number_total             6555
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000585lsup1.cif
_cod_data_source_block           97223
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0509P)^2^+0.9732P] 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^)+(0.0509P)^2^+0.9732P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2778.70(14)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7110868