Chlorotricyclohexylsilane, C~18~H~33~ClSi
Lindfors, Britt E.; Male, Jonathan L.; Tyler, David R.; Weakley, Timothy J.R.; Acta Crystallographica Section C 54 (1998) 694–695; doi:10.1107/S0108270197017745

data_2007230
_publ_section_title
;
 Chlorotricyclohexylsilane, C~18~H~33~ClSi
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              694
_journal_page_last               695
_journal_paper_doi               10.1107/S0108270197017745
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C18 H33 Cl Si '
_chemical_formula_structural     '(C6 H11)3 Si Cl'
_chemical_formula_sum            'C18 H33 Cl Si'
_chemical_formula_weight         313.00
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8550(10)
_cell_length_b                   16.045(2)
_cell_length_c                   10.516(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      16.0
_cell_measurement_theta_min      14.0
_cell_volume                     1831.6(4)
_computing_cell_refinement       CAD4/PC
_computing_data_collection       'CAD4/PC (Enraf-Nonius, 1993)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1989)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  'no equivalents measured'
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1665
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        3.2
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.26
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.89
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688.00
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.28
_refine_diff_density_min         -0.27
_refine_ls_abs_structure_details 'not applicable'
_refine_ls_extinction_coef       'g = 9.8(13) \\times 10^-7^'
_refine_ls_extinction_method
' I~o~(corr) = I~o~[1 + 2gI~c~] (Stout & Jensen, 1968)'
_refine_ls_goodness_of_fit_all   1.43
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.048
_refine_ls_R_factor_obs          .043
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I)+(0.02I)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.077
_refine_ls_wR_factor_obs         .073
_reflns_number_observed          1275
_reflns_number_total             1665
_reflns_observed_criterion       I<\s(I)
_cod_data_source_file            fr1098.cif
_cod_data_source_block           C18H33ClSi
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 12 times.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1831.5(8)
_cod_original_formula_sum        'C18 H33 Cl Si '
_cod_database_code               2007230
_cod_database_fobs_code          2007230