A three-dimensional coordination polymer based on the Zn~4~(μ~3~-OH)~2~ unit: poly[[(μ~4~-benzene-1,4-dicarboxylato)bis(μ~3~-benzene-1,4-dicarboxylato)bis(μ~3~-hydroxido)bis(1,10-phenanthroline-5,6-dione)tetrazinc] dihydrate]
Wen, Meng; Xiao, Zu-Ping; Wang, Chun-Ya; Huang, Xi-He; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615000467

data_2019802
_publ_section_title
;
 A three-dimensional coordination polymer based on the Zn~4~(\m~3~-OH)~2~
 unit:
 poly[[(\m~4~-benzene-1,4-dicarboxylato)bis(\m~3~-benzene-1,4-dicarboxylato)bis(\m~3~-hydroxido)bis(1,10-phenanthroline-5,6-dione)tetrazinc]
 dihydrate]
;
_journal_coeditor_code           FA3357
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615000467
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac
'[Zn2 (C8 H4 O4)1.5 (O H) (C12 H6 N2 O2)] , H2 O'
_chemical_formula_moiety         'C24 H13 N2 O9 Zn2, H2 O'
_chemical_formula_sum            'C24 H15 N2 O10 Zn2'
_chemical_formula_weight         622.12
_chemical_name_systematic
'Poly[[(\m~4~-benzene-1,4-dicarboxylato)bis(\m~3~-benzene-1,4-dicarboxylato)bis(\m~3~-hydroxido)bis(1,10-phenanthroline-5,6-dione)tetrazinc] dihydrate]'
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.870(3)
_cell_length_b                   19.023(4)
_cell_length_c                   19.238(4)
_cell_measurement_reflns_used    16246
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4855
_cell_measurement_theta_min      3.0276
_cell_volume                     5075.9(19)
_computing_cell_refinement
;
CrystalClear (Rigaku, 2001)
;
_computing_data_collection
;
CrystalClear (Rigaku, 2001)
;
_computing_data_reduction
;
CrystalClear (Rigaku, 2001)
;
_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_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Mercury CCD area-detector'
_diffrn_measurement_method       \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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            40123
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.949
_exptl_absorpt_correction_T_max  0.7720
_exptl_absorpt_correction_T_min  0.5743
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.628
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_platon_squeeze_details
;
;
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.305
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4420
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0595
_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^)+(0.0149P)^2^+22.8916P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1112
_reflns_number_gt                4234
_reflns_number_total             4420
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3357sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        5076.1(18)
_cod_database_code               2019802
_cod_database_fobs_code          2019802