Crystal chemistry of layered structures formed by linear rigid silyl-capped molecules.
Lumpi, Daniel; Kautny, Paul; Stöger, Berthold; Fröhlich, Johannes; IUCrJ 2 (2015) 584–600; doi:10.1107/S2052252515011665

data_1556736
_publ_section_title
;
 Crystal chemistry of layered structures formed by linear rigid
 silyl-capped molecules.
;
_journal_coeditor_code           YC5004
_journal_issue                   'Pt 5'
_journal_name_full               IUCrJ
_journal_page_first              584
_journal_page_last               600
_journal_paper_doi               10.1107/S2052252515011665
_journal_volume                  2
_journal_year                    2015
_chemical_formula_sum            'C13 H22 S Si2'
_chemical_formula_weight         266.6
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2015-08-21 # Formatted by IUCr publCIF system
;
_cell_angle_alpha                95.4952(16)
_cell_angle_beta                 92.510(2)
_cell_angle_gamma                101.346(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2016(4)
_cell_length_b                   9.7603(4)
_cell_length_c                   12.2829(4)
_cell_measurement_reflns_used    8516
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.1
_cell_measurement_theta_min      2.5
_cell_volume                     840.86(6)
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.96
_diffrn_measurement_device       'four-circle 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     0.71069
_diffrn_reflns_av_R_equivalents  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21588
_diffrn_reflns_theta_full        29.04
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.0524
_exptl_crystal_description       block
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.82
_exptl_crystal_size_mid          0.61
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.61
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.49
_refine_ls_goodness_of_fit_ref   2.27
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    88
_refine_ls_number_parameters     146
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0524
_refine_ls_shift/su_max          0.0102
_refine_ls_shift/su_mean         0.0011
_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          0.0532
_refine_ls_wR_factor_ref         0.0549
_reflns_number_gt                3651
_reflns_number_total             4622
_reflns_threshold_expression     I>3\s(I)
_publcif_datablock.id            {8155da1e-8a83-443a-bcc9-ed40a73704dc}
_cod_data_source_file            yc5004.cif
_cod_data_source_block           ASYM
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/IUCr/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_formula_sum        'C13 H22 S1 Si2'
_cod_database_code               1556736