Synthesis, structure and characterization of two new metal‒organic coordination polymers based on the ligand 5-iodobenzene-1,3-dicarboxylate
Zhang, Xu; Zhang, Lei; Wang, Meng-Jie; Zhang, Kou-Lin; Acta Crystallographica Section C 71 (2015) –; doi:10.1107/S2053229615014655

data_2020081
_publ_section_title
;
 Synthesis, structure and characterization of two new metal--organic
 coordination polymers based on the ligand 5-iodobenzene-1,3-dicarboxylate
;
_journal_coeditor_code           LY3018
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229615014655
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Zn (C8 H3 I O4) (C10 H14 N4)] , 3H2 O'
_chemical_formula_moiety         'C18 H17 I N4 O4 Zn, 3H2 O'
_chemical_formula_sum            'C18 H23 I N4 O7 Zn'
_chemical_formula_weight         599.67
_chemical_name_systematic
'Poly[[[\m~2~-1,4-bis(1<i>H</i>-imidazol-1-yl)butane-\k^2^<i>N</i>^3^:<i>N</i>^3'^](\m~2~-5-iodobenzene-1,3-dicarboxylato-\k^2^<i>O</i>^1^:<i>O</i>^3^)zinc(II)] trihydrate]'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.080(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.9910(9)
_cell_length_b                   17.8363(19)
_cell_length_c                   18.2004(17)
_cell_measurement_reflns_used    2506
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.8970
_cell_measurement_theta_min      2.3829
_cell_volume                     2436.4(4)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2005)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1999)
;
_computing_publication_material
;
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 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20965
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  0.644
_exptl_absorpt_correction_T_min  0.548
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.692
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.2161
_reflns_number_gt                2767
_reflns_number_total             5573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ly3018sup1.cif
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     -P2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2020081
_cod_database_fobs_code          2020081