2,2-Dimethyl-2,3-dihydro-1<i>H</i>-2-silacyclopenta[<i>l</i>]phenanthrene
Wagner, T.; Marx, H.-W.; Moss, S.; Acta Crystallographica Section C 53 (1997) 344–345; doi:10.1107/S0108270196013315

data_2006005
_publ_section_title
;
 2,2-Dimethyl-2,3-dihydro-1<i>H</i>-2-silacyclopenta[<i>l</i>]phenanthrene
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              344
_journal_page_last               345
_journal_paper_doi               10.1107/S0108270196013315
_journal_volume                  53
_journal_year                    1997
_chemical_formula_structural     'C16 H12 Si Me2'
_chemical_formula_sum            'C18 H18 Si'
_chemical_formula_weight         262.43
_chemical_name_systematic
;
2,2-dimethyl-2,3-dihydro-1H-2-silacyclopent[l]phenanthrene
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   10.005(3)
_cell_length_b                   17.535(3)
_cell_length_c                   16.509(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      23
_cell_measurement_theta_min      23
_cell_volume                     2896.3(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        'SDP-Plus BEGIN (Frenz, 1990)'
_computing_molecular_graphics    'ICRVIEW (Erlebacher & Carrell, 1992)'
_computing_publication_material  'MolEN CIFVAX (Fair, 1990)'
_computing_structure_refinement  'SDP-Plus LSFM'
_computing_structure_solution    'SDP-Plus FOUR'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2356
_diffrn_reflns_theta_max         64.94
_diffrn_reflns_theta_min         5.05
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.263
_exptl_absorpt_correction_T_max  0.603
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type
'empirical, \y scans (North, Philips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.20
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular parallelepiped'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.24
_refine_ls_extinction_coef       0.14E-5
_refine_ls_extinction_method     'isotropic (Zachariasen, 1963)'
_refine_ls_goodness_of_fit_obs   2.203
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2240
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          2240
_reflns_number_total             2356
_reflns_observed_criterion       >1\s(I)
_cod_data_source_file            mu1274.cif
_cod_data_source_block           HM1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(F~o~^2^) +
0.0016F~o~^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(F~o~^2^) + 0.0016F~o~^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2896(2)
_cod_original_formula_sum        'C18 H18 Si1'
_cod_database_code               2006005
_cod_database_fobs_code          2006005