Bis(4-aminobenzoato)-κ^2^<i>O</i>,<i>O</i>';κ<i>O</i>-(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')zinc
Huang, Miao-Ling; Wang, Ling-Ling; Acta Crystallographica Section E 67 (2011) m1470–; doi:10.1107/S1600536811039389

data_2232118
_publ_section_title
;
 Bis(4-aminobenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')zinc
;
_journal_coeditor_code           XU5334
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1470
_journal_paper_doi               10.1107/S1600536811039389
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C7 H6 N O2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C24 H20 N4 O4 Zn'
_chemical_formula_sum            'C24 H20 N4 O4 Zn'
_chemical_formula_weight         493.81
_chemical_name_systematic
;
Bis(4-aminobenzoato)-\k^2^<i>O</i>,<i>O</i>';\k<i>O</i>-
(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</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                80.499(2)
_cell_angle_beta                 80.921(2)
_cell_angle_gamma                70.538(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9499(14)
_cell_length_b                   10.7281(19)
_cell_length_c                   13.905(2)
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.37
_cell_volume                     1096.1(3)
_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      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8223
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.160
_exptl_absorpt_correction_T_max  0.9139
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0349
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0411P)^2^+0.2825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0844
_refine_ls_wR_factor_ref         0.0900
_reflns_number_gt                3419
_reflns_number_total             4058
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5334.cif
_cod_data_source_block           I
_cod_database_code               2232118
_cod_database_fobs_code          2232118