Poly[[(μ-benzene-1,4-dicarboxylato)bis[μ-4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)benzoato]dizinc] tetrahydrate]
Wang, Chun-Jie; Wang, Qian-Qian; Xu, Xiang-Jun; Liu, Chun-Bo; Che, Guang-Bo; Acta Crystallographica Section E 67 (2011) m1493–m1494; doi:10.1107/S1600536811040062

data_2232144
_publ_section_title
;
 Poly[[(\m-benzene-1,4-dicarboxylato)bis[\m-4-(1<i>H</i>-1,3,7,8-tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)benzoato]dizinc]
 tetrahydrate]
;
_journal_coeditor_code           BG2420
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1493
_journal_page_last               m1494
_journal_paper_doi               10.1107/S1600536811040062
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn2 (C8 H4 O4) (C20 H11 N4 O2)2], 4H2 O'
_chemical_formula_moiety         'C24 H13 N4 O4 Zn, 2(H2 O)'
_chemical_formula_sum            'C48 H34 N8 O12 Zn2'
_chemical_formula_weight         1037.54
_chemical_name_systematic
;
Poly[[(\m-benzene-1,4-dicarboxylato)bis[\m-4-(1<i>H</i>-1,3,7,8-
tetraazacyclopenta[<i>l</i>]phenanthren-2-yl)benzoato]dizinc]
tetrahydrate]
;
_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                88.849(3)
_cell_angle_beta                 72.115(4)
_cell_angle_gamma                83.121(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7477(16)
_cell_length_b                   10.2610(18)
_cell_length_c                   11.0480(19)
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.270
_cell_measurement_theta_min      2.9
_cell_volume                     1043.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5406
_diffrn_reflns_theta_full        25.27
_diffrn_reflns_theta_max         25.27
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  0.782
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2002)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      1.651
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             526
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.664
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0801
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0678P)^2^+0.7102P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1246
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                2797
_reflns_number_total             3783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2420.cif
_cod_data_source_block           I
_cod_database_code               2232144
_cod_database_fobs_code          2232144