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_7054198
_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 Se2 Si2'
_chemical_formula_weight         596.8
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.1861(14)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.0042(5)
_cell_length_b                   6.2978(16)
_cell_length_c                   19.0383(12)
_cell_measurement_reflns_used    10163
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.4
_cell_volume                     3164.8(8)
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.97
_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  0.0635
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            29806
_diffrn_reflns_theta_full        27.2
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    2.425
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.2521
_exptl_crystal_description       rod
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.00
_refine_ls_goodness_of_fit_ref   1.74
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    92
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3595
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.0256
_refine_ls_shift/su_mean         0.0009
_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          0.0410
_refine_ls_wR_factor_ref         0.0436
_reflns_number_gt                2452
_reflns_number_total             3595
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4nj00011k2.cif
_cod_data_source_block           I
_cod_depositor_comments
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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_database_code               7054198