4-Nitro-1-(trimethylsilylethynyl)benzene
Garcia, J. Gabriel; Asfaw, Bruktawit; Rodriguez, Augusto; Fronczek, Frank R.; Acta Crystallographica Section C 54 (1998) 489–491; doi:10.1107/S0108270197012407

data_2007141
_publ_section_title
;
 4-Nitro-1-(trimethylsilylethynyl)benzene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              489
_journal_page_last               491
_journal_paper_doi               10.1107/S0108270197012407
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C11 H13 N O2 Si'
_chemical_formula_weight         219.32
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.3139(9)
_cell_length_b                   7.3105(5)
_cell_length_c                   16.7350(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      28
_cell_measurement_theta_min      9
_cell_volume                     1261.82(16)
_computing_cell_refinement       'CAD-4 Operations Manual'
_computing_data_collection       'CAD-4 Operations Manual (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'CIF IN in MolEN'
_computing_structure_refinement  'LSFM in MolEN'
_computing_structure_solution    'MULTAN80 (Main et al., 1980)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2606
_diffrn_reflns_theta_max         75
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.50
_exptl_absorpt_correction_T_max  0.823
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_type   \y_scans_(North,_Phillips_&_Mathews,_1968)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.16
_refine_ls_extinction_coef       4.6E-6(3)
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   2.17
_refine_ls_hydrogen_treatment
'H atoms calculated, with U = 1.3U of the bonded atom'
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1027
_refine_ls_R_factor_obs          .046
_refine_ls_shift/esd_max         0.07
_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         .051
_reflns_number_observed          1027
_reflns_number_total             1405
_reflns_observed_criterion       I>\s(I)
_cod_data_source_file            bk1347.cif
_cod_data_source_block           Gabriel89
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 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        1261.8(3)
_cod_original_formula_sum        'C11 H13 N1 O2 Si1'
_cod_database_code               2007141