#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:21:59 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185224 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/49/7224926.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_7224926
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), Cl4 Zn'
_chemical_formula_sum            'C26 H20 Cl4 N2 Zn'
_chemical_formula_weight         567.61
_chemical_name_common
;
bis(acridinium) tetrachloro-zinc(II)
;
_chemical_name_systematic
;
bis(acridinium) tetrachloro-zinc(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     'instrinsic 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                 93.87(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.155(13)
_cell_length_b                   10.375(11)
_cell_length_c                   18.777(17)
_cell_measurement_temperature    293(2)
_cell_volume                     2557(4)
_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 0.980
_diffrn_measured_fraction_theta_max 0.981
_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  0.1168
_diffrn_reflns_av_unetI/netI     0.0816
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.981
_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       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            19674
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.502
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow-green
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.729
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.185
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2389
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.2053
_refine_ls_R_factor_gt           0.1423
_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)+82.5884P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2463
_refine_ls_wR_factor_ref         0.2719
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1466
_reflns_number_total             2389
_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               7224926
_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   0.758
_shelx_estimated_absorpt_t_max   0.921
_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
N1 N 0.0612(9) 0.6547(10) 0.0510(6) 0.061(3) Uani 1 1 d . . .
H1N1 H 0.0287 0.6710 0.0882 0.073 Uiso 1 1 calc R U .
Zn1 Zn 0.0000 0.8043(2) 0.2500 0.0578(7) Uani 1 2 d S T P
Cl1 Cl 0.1042(3) 0.6726(4) 0.32117(17) 0.0735(12) Uani 1 1 d . . .
Cl2 Cl 0.1042(3) 0.9222(4) 0.18035(18) 0.0771(12) Uani 1 1 d . . .
C7 C 0.1714(13) 0.6019(13) -0.0672(6) 0.067(4) Uani 1 1 d . . .
H7 H 0.2076 0.5864 -0.1072 0.081 Uiso 1 1 calc R U .
C6 C 0.2180(12) 0.5834(12) 0.0000(7) 0.058(4) Uani 1 1 d . . .
C1 C 0.1611(11) 0.6117(13) 0.0607(6) 0.058(4) Uani 1 1 d . . .
C8 C 0.0693(13) 0.6443(13) -0.0759(6) 0.063(4) Uani 1 1 d . . .
C4 C 0.3692(14) 0.5251(16) 0.0779(8) 0.081(5) Uani 1 1 d . . .
H4 H 0.4368 0.4991 0.0849 0.097 Uiso 1 1 calc R U .
C9 C 0.0112(13) 0.6729(12) -0.0159(7) 0.065(4) Uani 1 1 d . . .
C10 C -0.0917(13) 0.7212(15) -0.0227(8) 0.079(5) Uani 1 1 d . . .
H10 H -0.1270 0.7395 0.0173 0.095 Uiso 1 1 calc R U .
C12 C -0.0804(17) 0.7078(19) -0.1494(8) 0.109(7) Uani 1 1 d . . .
H12 H -0.1132 0.7182 -0.1945 0.131 Uiso 1 1 calc R U .
C5 C 0.3212(13) 0.5415(14) 0.0106(8) 0.076(4) Uani 1 1 d . . .
H5 H 0.3575 0.5246 -0.0292 0.091 Uiso 1 1 calc R U .
C2 C 0.2045(14) 0.5950(14) 0.1313(7) 0.074(5) Uani 1 1 d . . .
H2 H 0.1681 0.6120 0.1710 0.088 Uiso 1 1 calc R U .
C11 C -0.1347(14) 0.7391(15) -0.0890(9) 0.085(5) Uani 1 1 d . . .
H11 H -0.2004 0.7722 -0.0953 0.102 Uiso 1 1 calc R U .
C3 C 0.3048(15) 0.5519(16) 0.1376(9) 0.090(5) Uani 1 1 d . . .
H3 H 0.3340 0.5387 0.1836 0.108 Uiso 1 1 calc R U .
C13 C 0.0184(18) 0.6626(17) -0.1449(8) 0.102(6) Uani 1 1 d . . .
H13 H 0.0513 0.6443 -0.1860 0.122 Uiso 1 1 calc R U .
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'
Zn Zn 0.2839 1.4301 '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
C1 N1 C9 123.2(11) . .
C1 N1 H1N1 118.4 . .
C9 N1 H1N1 118.4 . .
Cl1 Zn1 Cl1 107.1(2) 2 .
Cl1 Zn1 Cl2 109.83(15) 2 .
Cl1 Zn1 Cl2 106.88(16) . .
Cl1 Zn1 Cl2 106.88(16) 2 2
Cl1 Zn1 Cl2 109.83(15) . 2
Cl2 Zn1 Cl2 116.0(2) . 2
C6 C7 C8 120.6(12) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C7 C6 C5 122.0(13) . .
C7 C6 C1 118.3(13) . .
C5 C6 C1 119.6(13) . .
N1 C1 C2 118.7(13) . .
N1 C1 C6 120.1(11) . .
C2 C1 C6 121.2(14) . .
C7 C8 C13 122.0(14) . .
C7 C8 C9 121.8(12) . .
C13 C8 C9 116.3(16) . .
C5 C4 C3 114.8(16) . .
C5 C4 H4 122.6 . .
C3 C4 H4 122.6 . .
N1 C9 C8 115.9(14) . .
N1 C9 C10 120.8(12) . .
C8 C9 C10 123.3(13) . .
C11 C10 C9 117.7(15) . .
C11 C10 H10 121.1 . .
C9 C10 H10 121.1 . .
C13 C12 C11 123.6(16) . .
C13 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
C4 C5 C6 122.4(15) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C3 C2 C1 116.1(14) . .
C3 C2 H2 122.0 . .
C1 C2 H2 122.0 . .
C10 C11 C12 120.3(17) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C2 C3 C4 125.8(14) . .
C2 C3 H3 117.1 . .
C4 C3 H3 117.1 . .
C12 C13 C8 118.8(16) . .
C12 C13 H13 120.6 . .
C8 C13 H13 120.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.388(17) .
N1 C9 1.390(17) .
N1 H1N1 0.8600 .
Zn1 Cl1 2.299(4) 2
Zn1 Cl1 2.299(4) .
Zn1 Cl2 2.308(4) .
Zn1 Cl2 2.308(4) 2
C7 C6 1.379(18) .
C7 C8 1.41(2) .
C7 H7 0.9300 .
C6 C5 1.43(2) .
C6 C1 1.435(17) .
C1 C2 1.418(17) .
C8 C13 1.43(2) .
C8 C9 1.434(18) .
C4 C5 1.38(2) .
C4 C3 1.48(2) .
C4 H4 0.9300 .
C9 C10 1.44(2) .
C10 C11 1.35(2) .
C10 H10 0.9300 .
C12 C13 1.38(3) .
C12 C11 1.42(2) .
C12 H12 0.9300 .
C5 H5 0.9300 .
C2 C3 1.39(2) .
C2 H2 0.9300 .
C11 H11 0.9300 .
C3 H3 0.9300 .
C13 H13 0.9300 .
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
N1 H1N1 Cl1 0.86 2.52 3.353(11) 162.8 2
N1 H1N1 Cl1 0.86 2.52 3.353(11) 162.8 2
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
C8 C7 C6 C5 -179.6(13)
C8 C7 C6 C1 -2(2)
C9 N1 C1 C2 -179.3(12)
C9 N1 C1 C6 0(2)
C7 C6 C1 N1 1(2)
C5 C6 C1 N1 178.8(12)
C7 C6 C1 C2 -179.8(13)
C5 C6 C1 C2 -2(2)
C6 C7 C8 C13 -179.0(14)
C6 C7 C8 C9 2(2)
C1 N1 C9 C8 -0.1(19)
C1 N1 C9 C10 -178.3(13)
C7 C8 C9 N1 -1(2)
C13 C8 C9 N1 179.9(13)
C7 C8 C9 C10 177.4(14)
C13 C8 C9 C10 -2(2)
N1 C9 C10 C11 178.6(14)
C8 C9 C10 C11 1(2)
C3 C4 C5 C6 1(2)
C7 C6 C5 C4 178.7(15)
C1 C6 C5 C4 1(2)
N1 C1 C2 C3 -179.9(13)
C6 C1 C2 C3 1(2)
C9 C10 C11 C12 2(3)
C13 C12 C11 C10 -2(3)
C1 C2 C3 C4 1(2)
C5 C4 C3 C2 -2(3)
C11 C12 C13 C8 1(3)
C7 C8 C13 C12 -178.1(17)
C9 C8 C13 C12 1(2)
