(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-κ^2^<i>O</i>^2^,<i>O</i>^2'^)bis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) dihydrate
Chen, Rui-Zhan; Guo, Fei-Jun; Meng, Fan-Lei; Acta Crystallographica Section E 64 (2008) m855–; doi:10.1107/S1600536808015742

data_2218732
_publ_section_title
;(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-\k^2^<i>O</i>^2^,<i>O</i>^2'^)bis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)
 dihydrate
;
_journal_coeditor_code           HY2133
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m855
_journal_paper_doi               10.1107/S1600536808015742
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C16 H8 O8) (C12 H8 N2)2], 2H2 O'
_chemical_formula_moiety         'C40 H24 N4 O8 Zn, 2(H2 O)'
_chemical_formula_sum            'C40 H28 N4 O10 Zn'
_chemical_formula_weight         790.03
_chemical_name_systematic
;
(5,5'-Dicarboxybiphenyl-2,2'-dicarboxylato-\k^2^O^2^,O^2'^)bis(1,10-
phenanthroline-\k^2^N,N')zinc(II) dihydrate
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.429(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.901(5)
_cell_length_b                   9.473(3)
_cell_length_c                   22.126(7)
_cell_measurement_reflns_used    3487
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.04
_cell_measurement_theta_min      2.03
_cell_volume                     3520.2(19)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX 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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9664
_diffrn_reflns_theta_full        26.18
_diffrn_reflns_theta_max         26.18
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_correction_T_min  0.817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3487
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0573
_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^)+(0.0505P)^2^+0.8309P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1245
_reflns_number_gt                2437
_reflns_number_total             3487
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2133.cif
_cod_data_source_block           I
_cod_original_cell_volume        3520.4(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218732
_cod_database_fobs_code          2218732