Bis[4-fluoro-<i>N</i>-(quinolin-8-yl)benzenesulfonamidato-κ^2^<i>N</i>,<i>N</i>']zinc(II) hemihydrate
Silva, Luiz Everson da; Joussef, Antonio Carlos; Foro, Sabine; Schmidt, Boris; Acta Crystallographica Section E 62 (2006) m1719–m1721; doi:10.1107/S1600536806024111

data_2209421
_publ_section_title
;Bis[4-fluoro-<i>N</i>-(quinolin-8-yl)benzenesulfonamidato-\k^2^<i>N</i>,<i>N</i>']zinc(II)
 hemihydrate
;
_journal_coeditor_code           BT2115
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1719
_journal_page_last               m1721
_journal_paper_doi               10.1107/S1600536806024111
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C15 H10 F1 N2 O2 S1)2] , 0.5H2 O'
_chemical_formula_moiety         'C30 H20 F2 N4 O4 S2 Zn , 0.5H2 O'
_chemical_formula_sum            'C30 H21 F2 N4 O4.5 S2 Zn'
_chemical_formula_weight         677.00
_chemical_name_systematic
;
Bis[4-fluoro-N-(quinolin-8-yl)benzenesulfonamidato-\k^2^N,N']zinc(II)
hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.7100(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.4010(10)
_cell_length_b                   16.8430(10)
_cell_length_c                   17.1860(10)
_cell_measurement_reflns_used    2790
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      19.15
_cell_measurement_theta_min      2.28
_cell_volume                     5634.8(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2003)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Oxford Xcalibur Sapphire CCD area-detector'
_diffrn_measurement_method
'Rotation method data acquisition using \w and \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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0579
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            20017
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.080
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.7779
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2004)'
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.596
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2760
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0639P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                3364
_reflns_number_total             5667
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2115.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-30
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H21 F2 N4 O4.50 S2 Zn'
_cod_database_code               2209421