Multigram synthesis of bis[(trimethylsilyl)ethynyl]benzenes suitable for post-polymerization modification
Glöcklhofer, Florian; Lumpi, Daniel; Stöger, Berthold; Fröhlich, Johannes; New Journal of Chemistry 38 (2014) 2229–; doi:10.1039/c4nj00011k

data_7054199
_publ_section_title
;
 Multigram synthesis of bis[(trimethylsilyl)ethynyl]benzenes suitable for
 post-polymerization modification
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2229
_journal_paper_doi               10.1039/c4nj00011k
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C28 H46 O4 S2 Si2'
_chemical_formula_weight         567
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.454(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.4283(8)
_cell_length_b                   10.1568(9)
_cell_length_c                   16.2540(14)
_cell_measurement_reflns_used    9989
_cell_measurement_temperature    200
_cell_measurement_theta_max      29.9
_cell_measurement_theta_min      2.4
_cell_volume                     1693.0(2)
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            66626
_diffrn_reflns_theta_full        30.1
_diffrn_reflns_theta_max         30.1
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.92
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.1118
_exptl_crystal_description       fragment
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.57
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    4.53
_refine_ls_goodness_of_fit_ref   4.02
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    137
_refine_ls_number_parameters     182
_refine_ls_number_reflns         4979
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.0456
_refine_ls_shift/su_mean         0.0055
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                3845
_reflns_number_total             4979
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4nj00011k2.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               7054199