Competition between hydrogen and halogen bonding in the structures of 5,10-dihydroxy-5,10-dihydroboranthrenes
Durka, Krzysztof; Luliński, Sergiusz; Jarzembska, Katarzyna N.; Smetek, Jaromir; Serwatowski, Janusz; Woźniak, Krzysztof; Acta Crystallographica Section B 70 (2014) 157–171; doi:10.1107/S2052520613034987

data_2105740
_publ_section_title
;
 Competition between hydrogen and halogen bonding in the structures of
 5,10-dihydroxy-5,10-dihydroboranthrenes
;
_journal_coeditor_code           BI5017
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              157
_journal_page_last               171
_journal_paper_doi               10.1107/S2052520613034987
_journal_volume                  70
_journal_year                    2014
_chemical_formula_moiety         'C8 H6 B2 O2 S2'
_chemical_formula_sum            'C8 H6 B2 O2 S2'
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_space_group_name_Hall           '-R 3'
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_symmetry_space_group_name_Hall  '-R 3'
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_atom_sites_solution_hydrogens   geom
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_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            9
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_cell_length_b                   24.719(2)
_cell_length_c                   4.6681(4)
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      0.32
_cell_volume                     2470.2(4)
_computing_cell_refinement       'SAINT (Bruker, 2011)'
_computing_data_collection       'APEX2 (Bruker, 2011)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 2011)'
_computing_publication_material  SHELXL-2013
_computing_structure_refinement  SHELXL-2013
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-II Ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0508
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_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_limit_l_min       -5
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_diffrn_reflns_theta_max         26.693
_diffrn_reflns_theta_min         2.855
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995; Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.350
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1158
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.285
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+3.5904P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1900
_refine_ls_wR_factor_ref         0.1933
_reflns_number_gt                1061
_reflns_number_total             1158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi5017sup1.cif
_cod_data_source_block           V
_cod_original_cell_volume        2470.2(5)
_cod_database_code               2105740
_shelxl_version_number           .2013