Four Cobaltic Coordination Polymers Based on 5-Iodo-Isophthalic Acid: Halogen-Related Interaction and Solvent Effect
Zang, Shuang-Quan; Dong, Ming-Ming; Fan, Ya-Juan; Hou, Hong-Wei; Mak, Thomas C. W.; Crystal Growth & Design 12 (2012) 1239–; doi:10.1021/cg201257j

data_4505484
_publ_section_title
;
 Four Cobaltic Coordination Polymers Based on 5-Iodo-Isophthalic Acid:
 Halogen-Related Interaction and Solvent Effect
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1239
_journal_paper_doi               10.1021/cg201257j
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C36 H34 Co2 I2 N8 O8, 3(C2 H6 O2)'
_chemical_formula_sum            'C42 H52 Co2 I2 N8 O14'
_chemical_formula_weight         1264.58
_chemical_name_systematic
; 
 ? 
;
_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                 108.89(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.131(4)
_cell_length_b                   19.269(10)
_cell_length_c                   18.433(6)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.3509
_cell_measurement_theta_min      2.9830
_cell_volume                     5085(4)
_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 0.998
_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  0.0522
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23454
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  0.7220
_exptl_absorpt_correction_T_min  0.6537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.914
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         8934
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                5737
_reflns_number_total             8934
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201257j_si_002.cif
_cod_data_source_block           compound2
_cod_original_cell_volume        5085(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4505484