Crystal structures of tris[1-oxopyridine-2-olato(1{-})]silicon(IV) chloride chloroform-<i>d</i>~1~ disolvate, tris[1-oxopyridine-2-olato(1{-})]silicon(IV) chloride acetonitrile unquantified solvate, and <i>fac</i>-tris[1-oxopyridine-2-thiolato(1{-})]silicon(IV) chloride chloroform-<i>d</i>~1~ disolvate
Kraft, Bradley M.; Brennessel, William W.; Ryan, Amy E.; Benjamin, Candace K.; Acta Crystallographica Section E 71 (2015) 1531–1535; doi:10.1107/S2056989015022203

data_2241374
_publ_section_title
;
 Crystal structures of tris[1-oxopyridine-2-olato(1{-})]silicon(IV)
 chloride chloroform-<i>d</i>~1~ disolvate,
 tris[1-oxopyridine-2-olato(1{-})]silicon(IV) chloride acetonitrile
 unquantified solvate, and
 <i>fac</i>-tris[1-oxopyridine-2-thiolato(1{-})]silicon(IV) chloride
 chloroform-<i>d</i>~1~ disolvate
;
_journal_coeditor_code           HG5464
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1531
_journal_page_last               1535
_journal_paper_doi               10.1107/S2056989015022203
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C15 H12 N3 O3 S3 Si +, Cl -, 2C D Cl3'
_chemical_formula_moiety         'C15 H12 N3 O3 S3 Si +, Cl -, 2(C D Cl3)'
_chemical_formula_sum            'C17 H12 Cl7 D2 N3 O3 S3 Si'
_chemical_formula_weight         682.74
_chemical_name_common            sjfbk44
_chemical_name_systematic
;
<i>fac</i>-Tris[1-oxopyridine-2-thiolato(1-)]silicon(IV) chloride
chloroform-<i>d</i>~1~ disolvate
;
_space_group_crystal_system      cubic
_space_group_IT_number           198
_space_group_name_Hall           'P 2ac 2ab 3'
_space_group_name_H-M_alt        'P 21 3'
_symmetry_space_group_name_Hall  'P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P 21 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.9483(12)
_cell_length_b                   13.9483(12)
_cell_length_c                   13.9483(12)
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      33.81
_cell_measurement_theta_min      2.53
_cell_volume                     2713.7(4)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2011 (Burla <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD Platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            66318
_diffrn_reflns_theta_full        37.785
_diffrn_reflns_theta_max         38.537
_diffrn_reflns_theta_min         2.065
_exptl_absorpt_coefficient_mu    1.034
_exptl_absorpt_correction_T_max  0.7476
_exptl_absorpt_correction_T_min  0.6805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2014)
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_description       tetrahedron
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.668
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1775 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.018(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         5067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0370
_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^)+(0.0387P)^2^+1.2622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                4360
_reflns_number_total             5067
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg5464sup1.cif
_cod_data_source_block           III
_cod_original_cell_volume        2713.7(7)
_cod_database_code               2241374
_cod_database_fobs_code          2241374
_shelx_estimated_absorpt_t_min   0.836
_shelx_estimated_absorpt_t_max   0.836
_shelx_hkl_checksum              69145
_shelx_res_checksum              28557