#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510722.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_4510722
loop_
_publ_author_name
'Mohapatra, Balaram'
'Verma, Sandeep'
_publ_section_title
;
 Crystal Engineering with Modified 2-Aminopurine and Group 12 Metal Ions
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2716
_journal_paper_doi               10.1021/cg4006168
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C8 H11 Cd I2 N5'
_chemical_formula_weight         543.42
_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                90.000(5)
_cell_angle_beta                 90.680(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   7.219(5)
_cell_length_b                   8.659(5)
_cell_length_c                   22.367(5)
_cell_measurement_reflns_used    2610
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.5
_cell_measurement_theta_min      2.5
_cell_volume                     1398.0(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0342
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9398
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    5.962
_exptl_absorpt_correction_T_max  0.342
_exptl_absorpt_correction_T_min  0.280
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         0.635
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.160
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2610
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0225
_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/[σ²(Fo²)+(0.0281P)²+1.0411P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0558
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                2486
_reflns_number_total             2610
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg4006168_si_002.cif
_cod_data_source_block           Complex3
_cod_database_code               4510722
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
I1 I 0.65660(3) 0.99302(2) 0.124401(11) 0.01811(8) Uani 1 1 d .
I2 I 1.15561(3) 0.71026(3) 0.192384(11) 0.02142(9) Uani 1 1 d .
Cd1 Cd 0.78491(3) 0.74888(2) 0.188890(11) 0.01156(8) Uani 1 1 d .
N9 N 0.2271(4) 0.2237(3) 0.11631(13) 0.0119(6) Uani 1 1 d .
N2 N 0.6537(4) 0.6029(3) 0.05654(12) 0.0162(6) Uani 1 1 d .
H2A H 0.6278 0.5914 0.0192 0.019 Uiso 1 1 calc R
H2B H 0.7345 0.6703 0.0677 0.019 Uiso 1 1 calc R
N3 N 0.4432(4) 0.4125(3) 0.07759(12) 0.0125(5) Uani 1 1 d .
N7 N 0.2927(4) 0.2442(3) 0.21417(13) 0.0124(6) Uani 1 1 d .
C11 C -0.1295(5) 0.2520(4) -0.01013(19) 0.0220(8) Uani 1 1 d .
H11A H -0.2197 0.3300 -0.0196 0.033 Uiso 1 1 calc R
H11B H -0.1911 0.1559 -0.0026 0.033 Uiso 1 1 calc R
H11C H -0.0468 0.2399 -0.0431 0.033 Uiso 1 1 calc R
N1 N 0.6154(4) 0.5395(3) 0.15619(13) 0.0129(6) Uani 1 1 d .
C5 C 0.4073(4) 0.3432(3) 0.18198(14) 0.0111(6) Uani 1 1 d .
C8 C 0.1893(4) 0.1771(4) 0.17276(16) 0.0151(7) Uani 1 1 d .
H8 H 0.0986 0.1045 0.1814 0.018 Uiso 1 1 calc R
C2 C 0.5680(5) 0.5158(3) 0.09742(16) 0.0122(7) Uani 1 1 d .
C10 C -0.0195(5) 0.3002(4) 0.04534(16) 0.0172(7) Uani 1 1 d .
H10A H -0.1033 0.3141 0.0785 0.021 Uiso 1 1 calc R
H10B H 0.0411 0.3983 0.0379 0.021 Uiso 1 1 calc R
C4 C 0.3665(4) 0.3310(3) 0.12118(15) 0.0116(6) Uani 1 1 d .
C6 C 0.5370(4) 0.4526(4) 0.19854(16) 0.0121(6) Uani 1 1 d .
H6 H 0.5697 0.4659 0.2386 0.014 Uiso 1 1 calc R
C9 C 0.1260(4) 0.1790(4) 0.06195(15) 0.0136(7) Uani 1 1 d .
H9A H 0.0659 0.0802 0.0682 0.016 Uiso 1 1 calc R
H9B H 0.2124 0.1675 0.0293 0.016 Uiso 1 1 calc R
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'
Cd Cd -0.8075 1.2024 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N7 Cd1 N1 98.90(10) 2_655 .
N7 Cd1 I2 103.21(7) 2_655 .
N1 Cd1 I2 115.79(7) . .
N7 Cd1 I1 116.07(7) 2_655 .
N1 Cd1 I1 105.53(8) . .
I2 Cd1 I1 116.353(14) . .
C8 N9 C4 106.4(3) . .
C8 N9 C9 126.2(3) . .
C4 N9 C9 127.1(3) . .
C4 N3 C2 113.3(3) . .
C8 N7 C5 104.0(3) . .
C8 N7 Cd1 122.7(2) . 2_645
C5 N7 Cd1 130.0(2) . 2_645
C6 N1 C2 119.4(3) . .
C6 N1 Cd1 116.4(2) . .
C2 N1 Cd1 123.3(2) . .
C6 C5 C4 116.7(3) . .
C6 C5 N7 133.4(3) . .
C4 C5 N7 109.7(3) . .
N7 C8 N9 113.9(3) . .
N3 C2 N2 117.6(3) . .
N3 C2 N1 125.2(3) . .
N2 C2 N1 117.2(3) . .
C11 C10 C9 111.1(3) . .
N3 C4 N9 127.7(3) . .
N3 C4 C5 126.2(3) . .
N9 C4 C5 106.0(3) . .
N1 C6 C5 119.1(3) . .
N9 C9 C10 110.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cd1 2.7159(10) .
I2 Cd1 2.6971(19) .
Cd1 N7 2.246(3) 2_655
Cd1 N1 2.302(3) .
N9 C8 1.356(5) .
N9 C4 1.373(4) .
N9 C9 1.463(4) .
N2 C2 1.342(4) .
N3 C4 1.329(4) .
N3 C2 1.342(4) .
N7 C8 1.317(5) .
N7 C5 1.397(4) .
N7 Cd1 2.246(3) 2_645
C11 C10 1.523(5) .
N1 C6 1.340(4) .
N1 C2 1.370(4) .
C5 C6 1.380(4) .
C5 C4 1.392(5) .
C10 C9 1.528(5) .
