1-[4-(Dimethylamino)phenyl]-3-(1-pyrenyl)hexamethyltrisilane
Van Meervelt, L.; Acta Crystallographica Section C 51 (1995) 543–544; doi:10.1107/S0108270194010413

data_2003287
_publ_section_title
;
 1-[4-(Dimethylamino)phenyl]-3-(1-pyrenyl)hexamethyltrisilane
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              543
_journal_page_last               544
_journal_paper_doi               10.1107/S0108270194010413
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C30 H37 N Si3'
_chemical_formula_weight         495.88
_chemical_name_systematic
;
 1-(1-pyrenyl)-3-(4-(dimethylamino)phenyl)hexamethyltrisilane
;
_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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.69(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8980(10)
_cell_length_b                   26.463(4)
_cell_length_c                   14.099(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      7
_cell_volume                     2904.7(7)
_computing_cell_refinement       'P3/PC Data Collection Program'
_computing_data_collection
;
P3/PC Data Collection Program (Siemens, 1989)
;
_computing_data_reduction        'XDISK (Siemens, 1991)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_ambient_temperature      289(2)
_diffrn_measurement_device       'Siemens P4/PC'
_diffrn_measurement_method       '\q-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4081
_diffrn_reflns_theta_max         50.41
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.626
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.134
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.308
_refine_diff_density_min         -0.204
_refine_ls_extinction_coef       0.00023(11)
_refine_ls_extinction_method
'F~c~^*^ = kF~c~[1 + 0.001xF~c~^2^\l^3^/sin(2\q)'
_refine_ls_goodness_of_fit_all   1.058
_refine_ls_goodness_of_fit_obs   1.191
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         3030
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_restrained_S_obs      1.191
_refine_ls_R_factor_all          0.1230
_refine_ls_R_factor_obs          0.0640
_refine_ls_shift/esd_max         0.063
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
; w = 1/[\s^2^(F~o~^2^) + (0.0748P)^2^ + 0.5736P] where
P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1746
_refine_ls_wR_factor_obs         0.1480
_reflns_number_observed          1827
_reflns_number_total             3030
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1121.cif
_cod_data_source_block           fds3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003287