μ-2,5-Dihydroxyterephthalato-bis[triaqua(1,10-phenanthroline)zinc] dihydroxyterephthalate
Liu, Hong; Liu, Bo; Zhang, Ai-Ping; Li, Chuan-Bi; Acta Crystallographica Section E 68 (2012) m1503–m1504; doi:10.1107/S1600536812045837

data_2236885
_publ_section_title
;
 \m-2,5-Dihydroxyterephthalato-bis[triaqua(1,10-phenanthroline)zinc]
 dihydroxyterephthalate
;
_journal_coeditor_code           HB6960
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1503
_journal_page_last               m1504
_journal_paper_doi               10.1107/S1600536812045837
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn2 (C8 H4 O6) (C12 H8 N2)2 (H2 O)6] (C8 H4 O6)'
_chemical_formula_moiety         'C32 H32 N4 O12 Zn2 2+, C8 H4 O6 2-'
_chemical_formula_sum            'C40 H36 N4 O18 Zn2'
_chemical_formula_weight         991.46
_chemical_name_systematic
;
\m-2,5-Dihydroxyterephthalato-bis[triaqua(1,10-phenanthroline)zinc]
dihydroxyterephthalate
;
_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                106.994(5)
_cell_angle_beta                 92.226(5)
_cell_angle_gamma                90.977(5)
_cell_formula_units_Z            1
_cell_length_a                   8.765(5)
_cell_length_b                   10.697(5)
_cell_length_c                   11.062(5)
_cell_measurement_reflns_used    1867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      2.33
_cell_volume                     990.7(9)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'APEX2 (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\w scan'
_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  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5446
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  0.8290
_exptl_absorpt_correction_T_min  0.7372
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3824
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0372P)^2^+0.4840P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0861
_reflns_number_gt                3205
_reflns_number_total             3824
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6960.cif
_cod_data_source_block           I
_cod_database_code               2236885
_cod_database_fobs_code          2236885