Aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>'){(<i>E</i>)-[(5-chloro-2-oxidobenzylidene)amino-κ^2^<i>N</i>,<i>O</i>]methanesulfonato-κ<i>O</i>}zinc
Deng, Yi-Fang; Nie, Xue; Zhang, Chun-Hua; Acta Crystallographica Section E 68 (2012) m517–; doi:10.1107/S1600536812013050

data_2234264
_publ_section_title
;
 Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>'){(<i>E</i>)-[(5-chloro-2-oxidobenzylidene)amino-\k^2^<i>N</i>,<i>O</i>]methanesulfonato-\k<i>O</i>}zinc
;
_journal_coeditor_code           HY2525
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m517
_journal_paper_doi               10.1107/S1600536812013050
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C8 H6 Cl N O4 S) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C18 H16 Cl N3 O5 S Zn'
_chemical_formula_sum            'C18 H16 Cl N3 O5 S Zn'
_chemical_formula_weight         487.22
_chemical_name_systematic
;
Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>'){(<i>E</i>)-[(5-chloro-2-
oxidobenzylidene)amino-\k^2^<i>N</i>,<i>O</i>]methanesulfonato-\k<i>O</i>}zinc
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.6250(10)
_cell_angle_beta                 90.664(2)
_cell_angle_gamma                98.9930(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7332(6)
_cell_length_b                   10.8948(8)
_cell_length_c                   11.9112(9)
_cell_measurement_reflns_used    4928
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.29
_cell_volume                     962.08(13)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7155
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.561
_exptl_absorpt_correction_T_max  0.8595
_exptl_absorpt_correction_T_min  0.7664
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.271
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         3719
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0283
_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^)+(0.0390P)^2^+0.2378P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                3345
_reflns_number_total             3719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2525.cif
_cod_data_source_block           I
_cod_database_code               2234264
_cod_database_fobs_code          2234264