1,5-Dichloro-1,1,2,2,3,3,4,4,5,5-decaphenylpentasilane
Neumeyer, Felix; Kotil, Leyla; Auner, Norbert; Bolte, Michael; IUCrData 1 (2016) x161812–; doi:10.1107/S2414314616018125

data_1544654
_publ_section_title
;
 1,5-Dichloro-1,1,2,2,3,3,4,4,5,5-decaphenylpentasilane
;
_journal_coeditor_code           ZS4003
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x161812
_journal_paper_doi               10.1107/S2414314616018125
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C60 H50 Cl2 Si5'
_chemical_formula_moiety         'C60 H50 Cl2 Si5'
_chemical_formula_sum            'C60 H50 Cl2 Si5'
_chemical_formula_weight         982.35
_chemical_name_systematic
;
1,5-Dichloro-1,1,2,2,3,3,4,4,5,5-decaphenylpentasilane
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 94.184(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6675(6)
_cell_length_b                   33.682(2)
_cell_length_c                   13.3653(7)
_cell_measurement_reflns_used    36281
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.12
_cell_measurement_theta_min      1.21
_cell_volume                     5238.4(5)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2001)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2001)
;
_computing_molecular_graphics
;
XP in SHELXTL-Plus (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36281
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.209
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_description       block
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.493
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9222
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0703
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0998P)^2^+5.7602P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.1890
_reflns_number_gt                8032
_reflns_number_total             9222
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zs4003sup1.cif
_cod_data_source_block           I
_cod_database_code               1544654
_cod_database_fobs_code          1544654
_shelx_estimated_absorpt_t_min   0.924
_shelx_estimated_absorpt_t_max   0.926
_shelx_hkl_checksum              47156
_shelx_res_checksum              48570
_shelxl_version_number           2014/6