Two metal-organic coordination polymers assembled from a flexible iodo-dicarboxylate ligand and N-donor ancillary ligands
Yan Zhao; Lu-Lu He; Hong Xu; Xiao-Yuan Li; Shuang-Quan Zang; Inorganica Chimica Acta 404 (2013) 201–205; doi:

data_1517770
_publ_section_title
;
 Two metal-organic coordination polymers assembled from a flexible
 iodo-dicarboxylate ligand and N-donor ancillary ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              201
_journal_page_last               205
_journal_volume                  404
_journal_year                    2013
_chemical_formula_moiety         'C25 H21 I N3 O7 Zn, H2 O'
_chemical_formula_sum            'C25 H23 I N3 O8 Zn'
_chemical_formula_weight         685.73
_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
_cell_angle_alpha                83.00(3)
_cell_angle_beta                 88.99(3)
_cell_angle_gamma                82.75(3)
_cell_formula_units_Z            2
_cell_length_a                   7.5071(15)
_cell_length_b                   13.077(3)
_cell_length_c                   13.528(3)
_cell_measurement_reflns_used    3133
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1205
_cell_measurement_theta_min      2.3195
_cell_volume                     1307.6(5)
_computing_cell_refinement       'APEX 2'
_computing_data_collection       'APEX 2(Bruker, 2009)'
_computing_data_reduction        'SAINT(Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL(Bruker, 2009)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart APEX II CCD area detector'
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12151
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    2.174
_exptl_absorpt_correction_T_max  0.7089
_exptl_absorpt_correction_T_min  0.6463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.872
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4569
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0479
_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^)+(0.0569P)^2^+1.2169P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                3748
_reflns_number_total             4569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-404-201-205-1.cif
_cod_data_source_block           compound1
_cod_database_code               1517770