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_4505486
_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, 2(C4 H9 N O)'
_chemical_formula_sum            'C44 H52 Co2 I2 N10 O10'
_chemical_formula_weight         1252.62
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.7094(17)
_cell_length_b                   19.5965(10)
_cell_length_c                   11.1511(6)
_cell_measurement_reflns_used    4398
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.1968
_cell_measurement_theta_min      3.0685
_cell_volume                     5399.6(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 0.998
_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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14111
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.818
_exptl_absorpt_correction_T_max  0.7239
_exptl_absorpt_correction_T_min  0.7014
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2009)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2504
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.727
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7738
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0940
_refine_ls_R_factor_gt           0.0673
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0983P)^2^+4.5279P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1779
_reflns_number_gt                5741
_reflns_number_total             7738
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201257j_si_002.cif
_cod_data_source_block           compound4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     P2c-2n
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4505486