<i>cis</i>-Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(dimethyl sulfoxide-κ<i>O</i>)zinc bis(tetraphenylborate) dimethyl sulfoxide monosolvate
Tomyn, Stefania; Gumienna-Kontecka, Elżbieta; Usenko, Natalia I.; Iskenderov, Turganbay S.; Prisyazhnaya, Elena V.; Acta Crystallographica Section E 67 (2011) m1774–m1775; doi:10.1107/S1600536811048082

data_2233047
_publ_section_title
;
 <i>cis</i>-Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(dimethyl
 sulfoxide-\k<i>O</i>)zinc bis(tetraphenylborate) dimethyl sulfoxide
 monosolvate
;
_journal_coeditor_code           ZL2419
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1774
_journal_page_last               m1775
_journal_paper_doi               10.1107/S1600536811048082
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (C10 H8 N2)2 (C2 H6 O S)2] (C24 H20 B)2, C2 H6 O S'
_chemical_formula_moiety
'C24 H28 N4 O2 S2 Zn 2+, 2(C24 H20 B -), C2 H6 O S'
_chemical_formula_sum            'C74 H74 B2 N4 O3 S3 Zn'
_chemical_formula_weight         1250.54
_chemical_name_systematic
;
<i>cis</i>-Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(dimethyl
sulfoxide-\k<i>O</i>)zinc bis(tetraphenylborate) dimethyl sulfoxide monosolvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.225(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8836(5)
_cell_length_b                   18.0029(7)
_cell_length_c                   26.1594(10)
_cell_measurement_reflns_used    4578
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.00
_cell_volume                     6538.4(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-7 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0759
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            44646
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.49
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_T_max  0.9874
_exptl_absorpt_correction_T_min  0.9548
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         15166
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0455P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                9478
_reflns_number_total             15166
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zl2419.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233047
_cod_database_fobs_code          2233047