#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:21:59 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224933.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_7224933
loop_
_publ_author_name
'Slabbert, C.'
'Rademeyer, M.'
_publ_section_title
;
 Structures and trends of neutral MXxsolvent4−xtetrahedra and
 anionic [MX4]2−tetrahalometallates of zinc(ii), cadmium(ii) and
 mercury(ii) with benzopyridine- and benzopyrazine-type N-donor ligands or
 cations
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4555
_journal_paper_doi               10.1039/C6CE00568C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '2(C13 H10 N), Cd Cl4'
_chemical_formula_sum            'C26 H20 Cd Cl4 N2'
_chemical_formula_weight         614.64
_chemical_name_common
;
bis(acridinium) tetrachlorocadmate (II)
;
_chemical_name_systematic
;
bis(acridinium) tetrachlorocadmate (II)
;
_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     'intrinsic phasing'
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2016-03-09 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.326(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8432(16)
_cell_length_b                   10.2106(12)
_cell_length_c                   18.821(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2466.1(5)
_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 0.969
_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  0.0486
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            43847
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.166
_exptl_absorpt_coefficient_mu    1.337
_exptl_absorpt_correction_T_max  0.7475
_exptl_absorpt_correction_T_min  0.6609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.048
_refine_diff_density_max         4.420
_refine_diff_density_min         -1.331
_refine_diff_density_rms         0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.212
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0765
_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)+(0.0561P)²+117.2808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2109
_refine_ls_wR_factor_ref         0.2121
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2485
_reflns_number_total             2548
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00568c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7224924--7224939.cif.'
_cod_database_code               7224933
_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.
;
_shelx_estimated_absorpt_t_min   0.708
_shelx_estimated_absorpt_t_max   0.939
_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 0.3447(8) 0.1144(10) 0.4369(5) 0.023(2) Uani 1 1 d . . .
C2 C 0.3020(9) 0.0990(11) 0.3670(6) 0.029(2) Uani 1 1 d . . .
H2 H 0.3419 0.1156 0.3278 0.035 Uiso 1 1 calc R U .
C3 C 0.2008(10) 0.0591(11) 0.3583(6) 0.033(2) Uani 1 1 d . . .
H3 H 0.1716 0.0507 0.3125 0.040 Uiso 1 1 calc R U .
C4 C 0.1402(9) 0.0309(11) 0.4158(6) 0.031(2) Uani 1 1 d . . .
H4 H 0.0718 0.0031 0.4077 0.038 Uiso 1 1 calc R U .
C5 C 0.1794(8) 0.0433(11) 0.4844(6) 0.028(2) Uani 1 1 d . . .
H5 H 0.1379 0.0241 0.5225 0.033 Uiso 1 1 calc R U .
C6 C 0.2837(8) 0.0857(9) 0.4966(5) 0.0212(19) Uani 1 1 d . . .
C7 C 0.3293(8) 0.0997(10) 0.5646(5) 0.023(2) Uani 1 1 d . . .
H7 H 0.2907 0.0800 0.6039 0.028 Uiso 1 1 calc R U .
C8 C 0.4315(8) 0.1425(10) 0.5747(5) 0.023(2) Uani 1 1 d . . .
C9 C 0.4812(10) 0.1612(10) 0.6443(5) 0.034(3) Uani 1 1 d . . .
H9 H 0.4453 0.1413 0.6848 0.041 Uiso 1 1 calc R U .
C10 C 0.5789(10) 0.2070(12) 0.6504(6) 0.037(3) Uani 1 1 d . . .
H10 H 0.6100 0.2183 0.6954 0.045 Uiso 1 1 calc R U .
C11 C 0.6360(9) 0.2389(12) 0.5897(6) 0.034(2) Uani 1 1 d . . .
H11 H 0.7032 0.2722 0.5953 0.041 Uiso 1 1 calc R U .
C12 C 0.5921(8) 0.2205(11) 0.5226(6) 0.027(2) Uani 1 1 d . . .
H12 H 0.6300 0.2387 0.4827 0.033 Uiso 1 1 calc R U .
C13 C 0.4897(8) 0.1740(10) 0.5150(5) 0.0223(18) Uani 1 1 d . . .
N1 N 0.4448(7) 0.1555(8) 0.4486(4) 0.0226(17) Uani 1 1 d . . .
H1 H 0.4817 0.1708 0.4124 0.027 Uiso 1 1 calc R U .
Cl1 Cl 0.60930(19) 0.1727(3) 0.32654(13) 0.0291(6) Uani 1 1 d . . .
Cl2 Cl 0.3886(2) 0.4431(3) 0.32668(13) 0.0302(6) Uani 1 1 d . . .
Cd1 Cd 0.5000 0.31881(10) 0.2500 0.0191(3) Uani 1 2 d S T P
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 C2 120.9(9) . .
N1 C1 C6 118.7(9) . .
C2 C1 C6 120.4(10) . .
C3 C2 C1 118.5(10) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 C4 121.9(10) . .
C2 C3 H3 119.0 . .
C4 C3 H3 119.0 . .
C5 C4 C3 121.3(10) . .
C5 C4 H4 119.4 . .
C3 C4 H4 119.4 . .
C4 C5 C6 119.2(10) . .
C4 C5 H5 120.4 . .
C6 C5 H5 120.4 . .
C7 C6 C5 122.7(9) . .
C7 C6 C1 118.6(9) . .
C5 C6 C1 118.7(9) . .
C8 C7 C6 121.2(9) . .
C8 C7 H7 119.4 . .
C6 C7 H7 119.4 . .
C7 C8 C13 119.4(9) . .
C7 C8 C9 123.0(9) . .
C13 C8 C9 117.6(10) . .
C10 C9 C8 120.0(10) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 121.6(10) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C12 C11 C10 120.1(11) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 119.2(10) . .
C11 C12 H12 120.4 . .
C13 C12 H12 120.4 . .
N1 C13 C12 119.9(8) . .
N1 C13 C8 118.6(9) . .
C12 C13 C8 121.5(9) . .
C1 N1 C13 123.4(8) . .
C1 N1 H1 118.3 . .
C13 N1 H1 118.3 . .
Cl2 Cd1 Cl2 117.07(14) 2_655 .
Cl2 Cd1 Cl1 109.10(9) 2_655 .
Cl2 Cd1 Cl1 107.64(9) . .
Cl2 Cd1 Cl1 107.64(9) 2_655 2_655
Cl2 Cd1 Cl1 109.09(9) . 2_655
Cl1 Cd1 Cl1 105.73(13) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.361(13) .
C1 C2 1.414(14) .
C1 C6 1.428(13) .
C2 C3 1.365(16) .
C2 H2 0.9300 .
C3 C4 1.390(16) .
C3 H3 0.9300 .
C4 C5 1.372(15) .
C4 H4 0.9300 .
C5 C6 1.418(15) .
C5 H5 0.9300 .
C6 C7 1.392(14) .
C7 C8 1.389(14) .
C7 H7 0.9300 .
C8 C13 1.411(13) .
C8 C9 1.446(14) .
C9 C10 1.340(18) .
C9 H9 0.9300 .
C10 C11 1.420(17) .
C10 H10 0.9300 .
C11 C12 1.374(15) .
C11 H11 0.9300 .
C12 C13 1.400(14) .
C12 H12 0.9300 .
C13 N1 1.368(12) .
N1 H1 0.8600 .
Cl1 Cd1 2.471(2) .
Cl2 Cd1 2.430(2) .
Cd1 Cl2 2.430(2) 2_655
Cd1 Cl1 2.471(2) 2_655
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
N1 H1 Cl1 0.86 2.35 3.189(8) 165.8
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
N1 C1 C2 C3 -179.1(10)
C6 C1 C2 C3 1.5(16)
C1 C2 C3 C4 -1.4(17)
C2 C3 C4 C5 0.7(18)
C3 C4 C5 C6 0.0(17)
C4 C5 C6 C7 -179.5(10)
C4 C5 C6 C1 0.1(15)
N1 C1 C6 C7 -0.6(14)
C2 C1 C6 C7 178.8(10)
N1 C1 C6 C5 179.7(9)
C2 C1 C6 C5 -0.8(15)
C5 C6 C7 C8 -179.5(10)
C1 C6 C7 C8 0.9(15)
C6 C7 C8 C13 0.8(15)
C6 C7 C8 C9 178.6(10)
C7 C8 C9 C10 -177.7(11)
C13 C8 C9 C10 0.1(16)
C8 C9 C10 C11 0.2(18)
C9 C10 C11 C12 -1.3(19)
C10 C11 C12 C13 1.9(17)
C11 C12 C13 N1 179.8(10)
C11 C12 C13 C8 -1.6(16)
C7 C8 C13 N1 -2.9(15)
C9 C8 C13 N1 179.2(9)
C7 C8 C13 C12 178.5(10)
C9 C8 C13 C12 0.6(15)
C2 C1 N1 C13 179.0(10)
C6 C1 N1 C13 -1.6(14)
C12 C13 N1 C1 -178.0(10)
C8 C13 N1 C1 3.4(14)
