Aqua(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')bis(5-chlorosalicylato-κ<i>O</i>)zinc(II)
Wen, Decai; Ta, Honggui; Zhong, Chunlong; Xie, Tianyang; Wu, Linhua; Acta Crystallographica Section E 63 (2007) m2446–m2447; doi:10.1107/S1600536807042316

data_2215552
_publ_section_title
Aqua(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')bis(5-chlorosalicylato-\k<i>O</i>)zinc(II)
_journal_coeditor_code           HY2079
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2446
_journal_page_last               m2447
_journal_paper_doi               10.1107/S1600536807042316
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C7 H4 Cl O3)2 (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C24 H18 Cl2 N2 O7 Zn'
_chemical_formula_sum            'C24 H18 Cl2 N2 O7 Zn'
_chemical_formula_weight         582.67
_chemical_name_systematic
;
Aquabis(5-chlorosalicylato-\kO)(2,2'-bipyridine-\k^2^N,N')zinc(II)
;
_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                112.72(2)
_cell_angle_beta                 93.208(19)
_cell_angle_gamma                97.93(2)
_cell_formula_units_Z            2
_cell_length_a                   10.114(5)
_cell_length_b                   11.141(6)
_cell_length_c                   11.553(6)
_cell_measurement_reflns_used    4865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      3.06
_cell_volume                     1180.8(11)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_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            10689
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.316
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.47
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.627
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4865
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0575P)^2^+0.1147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                4269
_reflns_number_total             4865
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2079.cif
_cod_data_source_block           I
_cod_database_code               2215552
_cod_database_fobs_code          2215552