Polymorphism and pseudosymmetry of 10,10'-oxybis(9-thia-10-hydro-10-boraanthracene)
Radtke, Julian; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section E 75 (2019) 690–694; doi:10.1107/S205698901900522X

data_2242916
_publ_section_title
;
 Polymorphism and pseudosymmetry of
 10,10'-oxybis(9-thia-10-hydro-10-boraanthracene)
;
_journal_coeditor_code           LH5900
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              690
_journal_page_last               694
_journal_paper_doi               10.1107/S205698901900522X
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C24 H16 B2 O S2'
_chemical_formula_moiety         'C24 H16 B2 O S2'
_chemical_formula_sum            'C24 H16 B2 O S2'
_chemical_formula_weight         406.11
_chemical_name_systematic
;
10,10'-Oxybis(9-thia-10-hydro-10-boraanthracene)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL
_cell_angle_alpha                90
_cell_angle_beta                 93.727(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.2989(11)
_cell_length_b                   12.7097(7)
_cell_length_c                   23.3300(16)
_cell_measurement_reflns_used    16197
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      3.32
_cell_volume                     3935.0(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)' and Mercury (Macrae <i>et al.</i>,
 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 0.980
_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_unetI/netI     0.0762
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48969
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.925
_diffrn_reflns_theta_min         3.361
_diffrn_source                   'Genix 3D I\mS microfocus X-ray source'
_exptl_absorpt_coefficient_mu    0.284
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(X-Area; Stoe & Cie, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.250
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 5084 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   0.28(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1046
_refine_ls_number_reflns         48969
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0450
_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^)+(0.0272P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0779
_refine_ls_wR_factor_ref         0.0816
_reflns_number_gt                39838
_reflns_number_total             48969
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5900sup1.cif
_cod_data_source_block           I
_cod_database_code               2242916
_cod_database_fobs_code          2242916
_shelx_estimated_absorpt_t_min   0.930
_shelx_estimated_absorpt_t_max   0.932
_shelx_hkl_checksum              78979
_shelx_res_checksum              38693