#------------------------------------------------------------------------------
#$Date: 2016-01-07 14:59:27 +0200 (Thu, 07 Jan 2016) $
#$Revision: 173656 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/37/7223788.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_7223788
loop_
_publ_author_name
'Slabbert, C.'
'Rademeyer, M.'
_publ_section_title
;
 Structures and trends of one-dimensional halide-bridged polymers of
 five-coordinate cadmium(ii) and mercury(ii) with benzopyridine and
 -pyrazine-type N-donor ligands
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9070
_journal_paper_doi               10.1039/C5CE01333J
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C13 H9 Cd I2 N'
_chemical_formula_sum            'C13 H9 Cd I2 N'
_chemical_formula_weight         545.41
_chemical_name_systematic
;
catena-(bis(m2-iodido)-(acridine)-cadmium)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-26 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.355(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7013(8)
_cell_length_b                   10.7920(5)
_cell_length_c                   7.6053(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1386.72(11)
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_collection       'APEX2 (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
 ORTEP-3 for Windows (Farrugia, 1997), 
 Mercury (Macrae et al., 2008)
;
_computing_publication_material  'SHELXL-2014, PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL, SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXTS (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker kappa, Photon 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            40004
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.977
_diffrn_reflns_theta_min         2.239
_exptl_absorpt_coefficient_mu    6.004
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_correction_T_min  0.5385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.126
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.105
_refine_diff_density_max         1.998
_refine_diff_density_min         -0.698
_refine_diff_density_rms         0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     79
_refine_ls_number_reflns         3040
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0344P)²+1.7995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0683
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2539
_reflns_number_total             3040
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01333j2.cif
_cod_data_source_block           shelx
_cod_database_code               7223788
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.06163(13) 0.3510(2) 0.3630(3) 0.0202(4) Uani 1 1 d . . .
C6 C 0.06402(14) 0.4839(2) 0.3646(3) 0.0213(4) Uani 1 1 d . . .
C5 C 0.13123(16) 0.5459(2) 0.4839(4) 0.0276(5) Uani 1 1 d . . .
H5 H 0.1333 0.6320 0.4847 0.033 Uiso 1 1 calc R U .
C4 C 0.19184(16) 0.4805(3) 0.5956(4) 0.0313(6) Uani 1 1 d . . .
H4 H 0.2354 0.5218 0.6723 0.038 Uiso 1 1 calc R U .
C3 C 0.18919(16) 0.3487(3) 0.5962(4) 0.0318(6) Uani 1 1 d . . .
H3 H 0.2310 0.3047 0.6743 0.038 Uiso 1 1 calc R U .
C2 C 0.12624(16) 0.2860(2) 0.4842(4) 0.0286(5) Uani 1 1 d . . .
H2 H 0.1256 0.1999 0.4871 0.034 Uiso 1 1 calc R U .
C7 C 0.0000 0.5483(3) 0.2500 0.0235(6) Uani 1 2 d S T P
H7 H 0.0000 0.6345 0.2500 0.028 Uiso 1 2 calc R U P
N1 N 0.0000 0.2872(2) 0.2500 0.0200(5) Uani 1 2 d S T P
Cd1 Cd 0.0000 0.07441(2) 0.2500 0.01987(6) Uani 1 2 d S T P
I1 I 0.10399(2) 0.08768(2) -0.00010(2) 0.02275(5) Uani 1 1 d . . .
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
N1 C1 C2 119.9(2) . .
N1 C1 C6 121.9(2) . .
C2 C1 C6 118.2(2) . .
C7 C6 C5 122.1(2) . .
C7 C6 C1 118.5(2) . .
C5 C6 C1 119.4(2) . .
C4 C5 C6 120.6(2) . .
C4 C5 H5 119.7 . .
C6 C5 H5 119.7 . .
C5 C4 C3 120.2(2) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C2 C3 C4 121.0(3) . .
C2 C3 H3 119.5 . .
C4 C3 H3 119.5 . .
C3 C2 C1 120.6(2) . .
C3 C2 H2 119.7 . .
C1 C2 H2 119.7 . .
C6 C7 C6 120.0(3) . 2
C6 C7 H7 120.0 . .
C6 C7 H7 120.0 2 .
C1 N1 C1 119.0(3) . 2
C1 N1 Cd1 120.48(14) . .
C1 N1 Cd1 120.48(14) 2 .
N1 Cd1 I1 128.280(6) . 6_556
N1 Cd1 I1 128.280(6) . 5
I1 Cd1 I1 103.440(11) 6_556 5
N1 Cd1 I1 87.280(5) . .
I1 Cd1 I1 93.205(6) 6_556 .
I1 Cd1 I1 90.166(5) 5 .
N1 Cd1 I1 87.280(5) . 2
I1 Cd1 I1 90.166(6) 6_556 2
I1 Cd1 I1 93.204(6) 5 2
I1 Cd1 I1 174.560(10) . 2
Cd1 I1 Cd1 89.835(5) 5 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.358(3) .
C1 C2 1.422(4) .
C1 C6 1.434(3) .
C6 C7 1.392(3) .
C6 C5 1.429(3) .
C5 C4 1.351(4) .
C5 H5 0.9300 .
C4 C3 1.423(4) .
C4 H4 0.9300 .
C3 C2 1.364(4) .
C3 H3 0.9300 .
C2 H2 0.9300 .
C7 C6 1.392(3) 2
C7 H7 0.9300 .
N1 C1 1.358(3) 2
N1 Cd1 2.297(3) .
Cd1 I1 2.8237(2) 6_556
Cd1 I1 2.8238(2) 5
Cd1 I1 3.01915(18) .
Cd1 I1 3.01918(18) 2
I1 Cd1 2.8237(2) 5
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 I1 0.93 3.13 4.057(3) 173.6 6_556
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
N1 C1 C6 C7 1.7(3) .
C2 C1 C6 C7 -178.3(2) .
N1 C1 C6 C5 -178.75(19) .
C2 C1 C6 C5 1.3(3) .
C7 C6 C5 C4 178.9(2) .
C1 C6 C5 C4 -0.6(4) .
C6 C5 C4 C3 -0.3(4) .
C5 C4 C3 C2 0.5(4) .
C4 C3 C2 C1 0.3(4) .
N1 C1 C2 C3 178.9(2) .
C6 C1 C2 C3 -1.1(4) .
C5 C6 C7 C6 179.7(2) 2
C1 C6 C7 C6 -0.81(13) 2
C2 C1 N1 C1 179.1(3) 2
C6 C1 N1 C1 -0.87(14) 2
C2 C1 N1 Cd1 -0.9(3) .
C6 C1 N1 Cd1 179.13(14) .
