Aquabis[<i>N</i>-(5,7-dibromoquinolin-8-yl)-4-methylbenzenesulfonamidato-κ^2^<i>N</i>,<i>N</i>']zinc(II)
Silva, Luiz Everson da; Joussef, Antonio Carlos; Foro, Sabine; Schmidt, Boris; Acta Crystallographica Section E 62 (2006) m1258–m1259; doi:10.1107/S1600536806016254

data_2209268
_publ_section_title
Aquabis[<i>N</i>-(5,7-dibromoquinolin-8-yl)-4-methylbenzenesulfonamidato-\k^2^<i>N</i>,<i>N</i>']zinc(II)
_journal_coeditor_code           NG2038
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1258
_journal_page_last               m1259
_journal_paper_doi               10.1107/S1600536806016254
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C16 H11 Br2 N2 O2 S)2 (H2 O)]'
_chemical_formula_moiety         'C32 H24 Br4 N4 O5 S2 Zn'
_chemical_formula_sum            'C32 H24 Br4 N4 O5 S2 Zn'
_chemical_formula_weight         993.68
_chemical_name_systematic
;
Aquabis[N-(5,7-dibromoquinolin-8-yl)-4-methylbenzenesulfonamidato-
\k^2^N,N']zinc(II)
;
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.8969(9)
_cell_length_b                   15.8969
_cell_length_c                   12.1289(9)
_cell_measurement_reflns_used    1552
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      1.49
_cell_volume                     2654.5(2)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2004)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2004)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
PLATON (Spek, 2003) and ORTEP-3 (Farrugia, 1997)
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur diffractometer with Sapphire CCD detector
;
_diffrn_measurement_method
;
Rotation method data acquisition using \f
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20412
_diffrn_reflns_theta_full        26.34
_diffrn_reflns_theta_max         26.34
_diffrn_reflns_theta_min         4.23
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.374
_exptl_absorpt_correction_T_max  0.5831
_exptl_absorpt_correction_T_min  0.2719
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1458
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.446
_refine_ls_abs_structure_details 'Flack (1983), 1485 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.004(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3491
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0676P)^2^+0.0141P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                2807
_reflns_number_total             3491
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2038.cif
_cod_data_source_block           I
_cod_original_cell_volume        2654.5(3)
_cod_database_code               2209268
_cod_database_fobs_code          2209268