Phenyl 2-(Trimethylsilylethynyl)phenyl Ketone and 2-(Trimethylsilylethynyl)benzaldehyde
Garcia, J. G.; Ramos, B.; Rodriguez, A.; Fronczek, F. R.; Acta Crystallographica Section C 52 (1996) 259–262; doi:10.1107/S0108270195011243

data_2004359
_publ_section_title
;
 Phenyl 2-(Trimethylsilylethynyl)phenyl Ketone and
 2-(Trimethylsilylethynyl)benzaldehyde
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              259
_journal_page_last               262
_journal_paper_doi               10.1107/S0108270195011243
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C12 H14 O1 Si1'
_chemical_formula_sum            'C12 H14 O Si'
_chemical_formula_weight         202.3
_chemical_name_systematic
;
(2-trimethylsilylethynyl)-benzaldehyde
;
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'I m a 2'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1006(5)
_cell_length_b                   16.880(2)
_cell_length_c                   10.1754(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297
_cell_measurement_theta_max      41
_cell_measurement_theta_min      25
_cell_volume                     1219.60(18)
_computing_cell_refinement       CAD-4
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS: MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF in MolEN'
_computing_structure_refinement  'LSFM: MolEN'
_computing_structure_solution    'Patterson and Fourier techniques'
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2495
_diffrn_reflns_theta_max         74.84
_diffrn_standards_decay_%        -2.0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.43
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9235
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_description       prism
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.22
_refine_ls_abs_structure_details
;
refinement of the structure with the opposite direction of the polar axis
yielded R = 0.040, wR = 0.053, S = 2.873 and uncertainties on refined
parameters which were ca 25% higher.
;
_refine_ls_extinction_coef       0.204E-4(8)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.289
_refine_ls_hydrogen_treatment    H_atoms_included_but_not_refined
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1139
_refine_ls_R_factor_obs          0.032
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          1139
_reflns_number_total             1150
_reflns_observed_criterion       >1.0\s(I)
_cod_data_source_file            bm1032.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/[\s^2^(Fo^2^) +
0.0004Fo^4^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4Fo^2^/[\s^2^(Fo^2^) + 0.0004Fo^4^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1219.6(3)
_cod_original_formula_sum        'C12 H14 O1 Si1'
_cod_database_code               2004359