#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/79/2227990.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2227990
loop_
_publ_author_name
'Zou, Yang'
_publ_section_title
;
 catena-Poly[[dipyridinecadmium(II)]-{μ}-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
;
catena-Poly[[dipyridinecadmium(II)]-μ-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/[σ²(Fo²)+(0.0338P)²+2.9740P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 0.62771(5) 0.37229(5) 0.2500 0.0572(2) Uani d S 1 . .
I I1 0.51631(4) 0.51631(4) 0.0000 0.0630(2) Uani d S 1 . .
I I2 0.28105(5) 0.12921(6) 0.17206(4) 0.0802(2) Uani d . 1 . .
N N1 0.1416(5) 0.1416(5) 0.0000 0.064(2) Uani d S 1 . .
H H1A 0.1357 0.0961 0.0421 0.077 Uiso calc PR 0.50 . .
H H1B 0.0961 0.1357 -0.0421 0.077 Uiso calc PR 0.50 . .
N N2 0.6179(7) 0.2214(7) 0.3348(5) 0.0771(19) Uani d . 1 . .
O O1 0.5507(5) 0.2646(5) 0.1328(3) 0.0668(15) Uani d . 1 . .
O O2 0.6079(5) 0.5525(4) 0.3035(3) 0.0684(16) Uani d . 1 . .
C C1 0.2221(6) 0.2221(6) 0.0000 0.051(2) Uani d S 1 . .
C C2 0.2982(6) 0.2357(6) 0.0666(4) 0.0462(16) Uani d . 1 . .
C C3 0.3809(6) 0.3171(6) 0.0673(4) 0.0479(17) Uani d . 1 . .
C C4 0.3908(5) 0.3908(5) 0.0000 0.043(2) Uani d S 1 . .
C C5 0.4652(7) 0.3247(7) 0.1375(5) 0.0540(19) Uani d . 1 . .
C C6 0.5209(10) 0.1691(10) 0.3519(9) 0.113(3) Uani d U 1 . .
H H6 0.4560 0.1946 0.3248 0.135 Uiso calc R 1 . .
C C7 0.5108(12) 0.0835(12) 0.4049(10) 0.134(4) Uani d U 1 . .
H H7 0.4419 0.0464 0.4114 0.161 Uiso calc R 1 . .
C C8 0.6063(12) 0.0494(13) 0.4514(11) 0.147(4) Uani d U 1 . .
H H8 0.6026 -0.0039 0.4944 0.177 Uiso calc R 1 . .
C C9 0.7027(12) 0.0999(13) 0.4288(10) 0.143(4) Uani d U 1 . .
H H9 0.7701 0.0745 0.4523 0.172 Uiso calc R 1 . .
C C10 0.7060(10) 0.1827(10) 0.3754(8) 0.113(4) Uani d U 1 . .
H H10 0.7755 0.2169 0.3654 0.135 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cd1 N2 . 8_665 116.3(4) ?
N2 Cd1 O2 . 8_665 104.7(3) ?
N2 Cd1 O2 8_665 8_665 120.8(2) ?
N2 Cd1 O2 . . 120.8(2) ?
N2 Cd1 O2 8_665 . 104.7(3) ?
O2 Cd1 O2 8_665 . 87.0(3) ?
N2 Cd1 O1 . 8_665 82.4(2) ?
N2 Cd1 O1 8_665 8_665 91.2(2) ?
O2 Cd1 O1 8_665 8_665 136.7(2) ?
O2 Cd1 O1 . 8_665 54.96(18) ?
N2 Cd1 O1 . . 91.2(2) ?
N2 Cd1 O1 8_665 . 82.4(2) ?
O2 Cd1 O1 8_665 . 54.96(18) ?
O2 Cd1 O1 . . 136.7(2) ?
O1 Cd1 O1 8_665 . 167.9(3) ?
N2 Cd1 C5 . 8_665 100.6(3) ?
N2 Cd1 C5 8_665 8_665 101.2(3) ?
O2 Cd1 C5 8_665 8_665 111.4(2) ?
O2 Cd1 C5 . 8_665 27.7(2) ?
O1 Cd1 C5 8_665 8_665 27.5(2) ?
O1 Cd1 C5 . 8_665 164.3(3) ?
N2 Cd1 C5 . . 101.2(3) ?
N2 Cd1 C5 8_665 . 100.6(3) ?
O2 Cd1 C5 8_665 . 27.7(2) ?
O2 Cd1 C5 . . 111.4(2) ?
O1 Cd1 C5 8_665 . 164.3(3) ?
O1 Cd1 C5 . . 27.5(2) ?
C5 Cd1 C5 8_665 . 138.0(4) ?
C1 N1 H1A . . 120.0 ?
C1 N1 H1B . . 120.0 ?
H1A N1 H1B . . 120.0 ?
C10 N2 C6 . . 115.1(9) ?
C10 N2 Cd1 . . 122.3(7) ?
C6 N2 Cd1 . . 122.5(7) ?
C5 O1 Cd1 . . 87.7(5) ?
C5 O2 Cd1 8_665 . 93.2(5) ?
N1 C1 C2 . . 122.5(4) ?
N1 C1 C2 . 7 122.5(4) ?
C2 C1 C2 . 7 115.0(9) ?
C3 C2 C1 . . 123.1(7) ?
C3 C2 I2 . . 118.8(5) ?
C1 C2 I2 . . 118.0(5) ?
C2 C3 C4 . . 119.8(7) ?
C2 C3 C5 . . 121.6(7) ?
C4 C3 C5 . . 118.6(6) ?
C3 C4 C3 7 . 119.2(8) ?
C3 C4 I1 7 . 120.4(4) ?
C3 C4 I1 . . 120.4(4) ?
O1 C5 O2 . 8_665 123.3(7) ?
O1 C5 C3 . . 117.7(7) ?
O2 C5 C3 8_665 . 119.0(7) ?
O1 C5 Cd1 . . 64.8(4) ?
O2 C5 Cd1 8_665 . 59.1(4) ?
C3 C5 Cd1 . . 169.9(5) ?
C7 C6 N2 . . 124.3(13) ?
C7 C6 H6 . . 117.8 ?
N2 C6 H6 . . 117.8 ?
C6 C7 C8 . . 118.7(14) ?
C6 C7 H7 . . 120.7 ?
C8 C7 H7 . . 120.7 ?
C9 C8 C7 . . 114.6(15) ?
C9 C8 H8 . . 122.7 ?
C7 C8 H8 . . 122.7 ?
C10 C9 C8 . . 122.6(15) ?
C10 C9 H9 . . 118.7 ?
C8 C9 H9 . . 118.7 ?
C9 C10 N2 . . 124.2(12) ?
C9 C10 H10 . . 117.9 ?
N2 C10 H10 . . 117.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 N2 . 2.236(8) ?
Cd1 N2 8_665 2.236(8) ?
Cd1 O2 8_665 2.305(5) ?
Cd1 O2 . 2.305(5) ?
Cd1 O1 8_665 2.429(5) ?
Cd1 O1 . 2.429(5) ?
Cd1 C5 8_665 2.681(8) ?
Cd1 C5 . 2.681(8) ?
I1 C4 . 2.098(8) ?
I2 C2 . 2.102(7) ?
N1 C1 . 1.346(12) ?
N1 H1A . 0.8600 ?
N1 H1B . 0.8600 ?
N2 C10 . 1.307(12) ?
N2 C6 . 1.331(13) ?
O1 C5 . 1.239(10) ?
O2 C5 8_665 1.246(9) ?
C1 C2 . 1.395(9) ?
C1 C2 7 1.395(9) ?
C2 C3 . 1.373(9) ?
C3 C4 . 1.382(8) ?
C3 C5 . 1.495(11) ?
C4 C3 7 1.382(8) ?
C5 O2 8_665 1.246(9) ?
C6 C7 . 1.321(16) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.407(17) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.336(17) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.293(16) ?
C9 H9 . 0.9300 ?
C10 H10 . 0.9300 ?
