<i>catena</i>-Poly[[dipyridinecadmium(II)]-<i>{μ</i>}-5-amino-2,4,6-triiodoisophthalato]
Zou, Yang; Acta Crystallographica Section E 66 (2010) m1371–; doi:10.1107/S1600536810039498

data_2227990
_publ_section_title
;
 <i>catena</i>-Poly[[dipyridinecadmium(II)]-<i>{\m</i>}-5-amino-2,4,6-triiodoisophthalato]
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1371
_journal_paper_doi               10.1107/S1600536810039498
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C8 H2 I3 N O4) (C5 H5 N)2]'
_chemical_formula_moiety         'C18 H12 Cd I3 N3 O4'
_chemical_formula_sum            'C18 H12 Cd I3 N3 O4'
_chemical_formula_weight         827.41
_chemical_name_systematic
;
<i>catena</i>-Poly[[dipyridinecadmium(II)]-<i>\m</i>-5-amino-2,4,6-
triiodoisophthalato]
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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                   11.824(3)
_cell_length_b                   11.824(3)
_cell_length_c                   15.841(9)
_cell_measurement_reflns_used    1949
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.16
_cell_measurement_theta_min      2.15
_cell_volume                     2214.7(15)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2000)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0537
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14248
_diffrn_reflns_theta_full        28.16
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.15
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.197
_exptl_absorpt_correction_T_max  0.4230
_exptl_absorpt_correction_T_min  0.3566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker 2003)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.868
_refine_ls_abs_structure_details 'Flack (1983), 1096 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0383
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0338P)^2^+2.9740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0893
_reflns_number_gt                1949
_reflns_number_total             2714
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            si2296.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P41212
_cod_database_code               2227990
_cod_database_fobs_code          2227990