Aquabis(benzoato-κ<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)
Liu, Ji-Zhong; Zhang, Zhong; Shi, Zhan-Wang; Gao, Peng; Acta Crystallographica Section E 67 (2011) m30–; doi:10.1107/S1600536810049639

data_2228824
_publ_section_title
;
 Aquabis(benzoato-\k<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_journal_coeditor_code           NG5072
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m30
_journal_paper_doi               10.1107/S1600536810049639
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H5 O2)2 (C12 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C26 H20 N2 O5 Zn'
_chemical_formula_sum            'C26 H20 N2 O5 Zn'
_chemical_formula_weight         505.81
_chemical_name_systematic
;
Aquabis(benzoato-\k<i>O</i>)(1,10-phenanthroline-
\k^2^<i>N</i>,<i>N</i>')zinc(II)
;
_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                 116.647(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.635(5)
_cell_length_b                   21.073(10)
_cell_length_c                   11.197(5)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.41
_cell_measurement_theta_min      2.35
_cell_volume                     2242.8(18)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'phi and omega 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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0311
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            12067
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.815
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.362
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         3992
_refine_ls_number_restraints     180
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0279
_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^)+(0.0433P)^2^+0.4116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                3424
_reflns_number_total             3992
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ng5072.cif
_cod_data_source_block           I
_cod_original_cell_volume        2243.0(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2228824
_cod_database_fobs_code          2228824