Diethyl 2,5-bis(triisopropylsilylethynyl)terephthalate
Nicolaisen, Berit; Bond, Andrew D.; Nielsen, Mogens Brøndsted; Acta Crystallographica Section E 60 (2004) o784–o785; doi:10.1107/S1600536804008311

data_2203677
_publ_section_title
;
 Diethyl 2,5-bis(triisopropylsilylethynyl)terephthalate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o784
_journal_page_last               o785
_journal_paper_doi               10.1107/S1600536804008311
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C34 H54 O4 Si2'
_chemical_formula_moiety         'C34 H54 O4 Si2'
_chemical_formula_sum            'C34 H54 O4 Si2'
_chemical_formula_weight         582.95
_chemical_name_common
;
Diethyl 2,5-di(triisopropylsilylethynyl)terephthalate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                89.224(2)
_cell_angle_beta                 77.873(2)
_cell_angle_gamma                69.3520(10)
_cell_formula_units_Z            1
_cell_length_a                   7.6344(4)
_cell_length_b                   7.7017(4)
_cell_length_c                   16.2680(9)
_cell_measurement_reflns_used    5107
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.56
_cell_volume                     873.19(8)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'APEX2 (Bruker-Nonius, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2000)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker-Nonius X8APEX-II CCD'
_diffrn_measurement_method       'thin-slice \w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11772
_diffrn_reflns_theta_full        30.52
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_min         3.67
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.109
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             318
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         5139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0768P)^2^+0.1418P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1226
_refine_ls_wR_factor_ref         0.1336
_reflns_number_gt                4112
_reflns_number_total             5139
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6238.cif
_cod_data_source_block           I
_cod_database_code               2203677
_cod_database_fobs_code          2203677