Halogen···Halogen Interactions in the Assembly of High-Dimensional Supramolecular Coordination Polymers Based on 3,5-Diiodobenzoic Acid
Li, Bo; Dong, Ming-Ming; Fan, Hui-Tao; Feng, Chao-Qiang; Zang, Shuang-Quan; Wang, Li-Ya; Crystal Growth & Design 14 (2014) 6325–; doi:10.1021/cg501073e

data_4512233
_publ_section_title
;
 Halogen&#x00B7;&#x00B7;&#x00B7;Halogen Interactions in the Assembly of
 High-Dimensional Supramolecular Coordination Polymers Based on
 3,5-Diiodobenzoic Acid
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              6325
_journal_paper_doi               10.1021/cg501073e
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C7 H4 I2 O2'
_chemical_formula_sum            'C7 H4 I2 O2'
_chemical_formula_weight         373.90
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.303(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2208(2)
_cell_length_b                   14.6043(6)
_cell_length_c                   14.9230(5)
_cell_measurement_reflns_used    1196
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1428
_cell_measurement_theta_min      3.0616
_cell_volume                     919.14(7)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0425
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3016
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    6.792
_exptl_absorpt_correction_T_max  0.3585
_exptl_absorpt_correction_T_min  0.3296
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1597
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0309
_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^)+(0.0297P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0726
_reflns_number_gt                1374
_reflns_number_total             1597
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501073e_si_002.cif
_cod_data_source_block           ligand
_cod_depositor_comments
'Adding full bibliography for 4512233--4512241.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4512233