Crystal structure of bis{μ-4,4'-[1,3-phenylenebis(oxy)]dibenzoato-κ^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II)] dihydrate
Li, Ya-Ping; Han, Li-Ying; Ming, Julia; Zang, Hu; Su, Guan-Fang; Acta Crystallographica Section E 70 (2014) m341–m342; doi:10.1107/S1600536814018340

data_2239955
_publ_section_title
;
 Crystal structure of
 bis{\m-4,4'-[1,3-phenylenebis(oxy)]dibenzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)]
 dihydrate
;
_journal_coeditor_code           XU5810
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m341
_journal_page_last               m342
_journal_paper_doi               10.1107/S1600536814018340
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn2 (C20 H12 O6)2 (C12 H8 N2)2] , 2H2 O'
_chemical_formula_moiety         'C64 H40 N4 O12 Zn2, 2(H2 O)'
_chemical_formula_sum            'C64 H44 N4 O14 Zn2'
_chemical_formula_weight         1223.77
_chemical_name_systematic
'Bis{\m-4,4'-[1,3-phenylenebis(oxy)]dibenzoato-\k^4^<i>O</i>,<i>O</i>':<i>O</i>'',<i>O</i>'''}bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')zinc(II)] dihydrate'
_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                93.210(4)
_cell_angle_beta                 104.225(4)
_cell_angle_gamma                113.323(4)
_cell_formula_units_Z            1
_cell_length_a                   10.550(2)
_cell_length_b                   11.308(2)
_cell_length_c                   12.874(3)
_cell_measurement_reflns_used    6527
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.84
_cell_measurement_theta_min      1.68
_cell_volume                     1346.7(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_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 APEXII CCD'
_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  0.0734
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26413
_diffrn_reflns_theta_full        28.08
_diffrn_reflns_theta_max         28.08
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.967
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             628
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.220
_refine_diff_density_min         -0.677
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6471
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1045
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0397P)^2^+0.2348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0918
_refine_ls_wR_factor_ref         0.1116
_reflns_number_gt                3733
_reflns_number_total             6471
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            xu5810sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        1346.8(5)
_cod_database_code               2239955
_cod_database_fobs_code          2239955