2,4,6-Tris[2-(trimethylsilyl)ethynyl]-1,3,5-triazene: a novel precursor to C–N two-dimensional structures
Kouvetakis, John; Groy, Thomas L.; Acta Crystallographica Section C 56 (2000) e533–e533; doi:10.1107/S0108270100014165

data_2011556
_publ_section_title
;
 2,4,6-Tris[2-(trimethylsilyl)ethynyl]-1,3,5-triazene: a novel
 precursor to C--N two-dimensional structures
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e533
_journal_page_last               e533
_journal_paper_doi               10.1107/S0108270100014165
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C18 H27 N3 Si3'
_chemical_formula_weight         369.70
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.265(2)
_cell_length_b                   19.946(4)
_cell_length_c                   10.927(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    167(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     2385.9(8)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL XL'
_computing_structure_solution    'SHELXTL XS (Sheldrick, 1997)'
_diffrn_ambient_temperature      167(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .000
_diffrn_reflns_av_sigmaI/netI    .0653
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4194
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .203
_exptl_absorpt_correction_T_max  .998
_exptl_absorpt_correction_T_min  .852
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Cleaved Fragment'
_exptl_crystal_F_000             792
_exptl_crystal_size_max          .52
_exptl_crystal_size_mid          .27
_exptl_crystal_size_min          .25
_refine_diff_density_max         .364
_refine_diff_density_min         -.361
_refine_ls_extinction_coef       .0046(9)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          .106
_refine_ls_R_factor_gt           .060
_refine_ls_shift/su_max          .007
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0559P)^2^+2.2202P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .158
_reflns_number_gt                2716
_reflns_number_total             4194
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0427.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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/c'
_cod_database_code               2011556
_cod_database_fobs_code          2011556