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#$Date: 2016-01-07 14:59:27 +0200 (Thu, 07 Jan 2016) $
#$Revision: 173656 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/37/7223790.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_7223790
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 Cl2 Hg N'
_chemical_formula_sum            'C13 H9 Cl2 Hg N'
_chemical_formula_weight         450.70
_chemical_name_systematic
;
catena-(bis(m2-chloro)-(acridine)-mercury)
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-10-13 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.792(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.8278(6)
_cell_length_b                   10.0406(4)
_cell_length_c                   7.1913(2)
_cell_measurement_reflns_used    5739
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.03
_cell_measurement_theta_min      1.00
_cell_volume                     1195.27(7)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius B.V. 1998)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor 1997)
;
_computing_molecular_graphics
;
 ORTEP-3 for Windows (Farrugia, 1997), POV-RAY (Cason, 2004),
 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    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6508
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.036
_diffrn_reflns_theta_min         2.372
_exptl_absorpt_coefficient_mu    13.296
_exptl_absorpt_correction_T_max  0.516
_exptl_absorpt_correction_T_min  0.357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         11.686
_refine_diff_density_min         -5.029
_refine_diff_density_rms         0.626
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         2075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0745
_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)+(0.1628P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1979
_refine_ls_wR_factor_ref         0.2099
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1768
_reflns_number_total             2075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01333j2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1195.26(7)
_cod_database_code               7223790
_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           2013-4
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 -0.0668(5) 0.3661(8) 0.1310(13) 0.0216(15) Uani 1 1 d . . .
C2 C -0.1366(6) 0.2961(10) 0.0059(14) 0.0273(18) Uani 1 1 d . . .
H1 H -0.1367 0.2035 0.0040 0.033 Uiso 1 1 calc R U .
C7 C 0.0000 0.5797(10) 0.2500 0.022(3) Uani 1 2 d S T P
H5 H 0.0000 0.6723 0.2500 0.027 Uiso 1 2 calc R U P
N1 N 0.0000 0.2986(10) 0.2500 0.0210(19) Uani 1 2 d S T P
C3 C -0.2034(6) 0.3645(10) -0.1111(15) 0.0287(19) Uani 1 1 d . . .
H2 H -0.2481 0.3171 -0.1941 0.034 Uiso 1 1 calc R U .
C4 C -0.2071(7) 0.5055(11) -0.1109(15) 0.0303(19) Uani 1 1 d . . .
H3 H -0.2539 0.5498 -0.1903 0.036 Uiso 1 1 calc R U .
C5 C -0.1404(7) 0.5756(9) 0.0089(19) 0.027(2) Uani 1 1 d . . .
H4 H -0.1425 0.6681 0.0100 0.032 Uiso 1 1 calc R U .
C6 C -0.0683(5) 0.5099(10) 0.1312(13) 0.0230(15) Uani 1 1 d . . .
Cl1 Cl -0.09441(19) -0.0728(2) -0.0006(4) 0.0299(5) Uani 1 1 d . . .
Hg1 Hg 0.0000 0.07838(4) 0.2500 0.0261(2) 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'
Hg Hg -2.3894 9.2266 '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 120.5(8) . .
N1 C1 C6 120.6(7) . .
C2 C1 C6 118.9(8) . .
C3 C2 C1 120.0(9) . .
C3 C2 H1 120.0 . .
C1 C2 H1 120.0 . .
C6 C7 C6 119.5(10) 2 .
C6 C7 H5 120.3 2 .
C6 C7 H5 120.3 . .
C1 N1 C1 120.3(10) . 2
C1 N1 Hg1 119.8(5) . .
C1 N1 Hg1 119.8(5) 2 .
C2 C3 C4 122.3(9) . .
C2 C3 H2 118.8 . .
C4 C3 H2 118.8 . .
C5 C4 C3 118.8(9) . .
C5 C4 H3 120.6 . .
C3 C4 H3 120.6 . .
C4 C5 C6 121.5(9) . .
C4 C5 H4 119.2 . .
C6 C5 H4 119.2 . .
C7 C6 C5 122.1(9) . .
C7 C6 C1 119.5(7) . .
C5 C6 C1 118.4(8) . .
Hg1 Cl1 Hg1 93.94(9) . 5
N1 Hg1 Cl1 127.79(6) . .
N1 Hg1 Cl1 127.79(6) . 2
Cl1 Hg1 Cl1 104.41(12) . 2
N1 Hg1 Cl1 91.12(4) . 6_556
Cl1 Hg1 Cl1 92.56(9) . 6_556
Cl1 Hg1 Cl1 86.06(9) 2 6_556
N1 Hg1 Cl1 91.12(4) . 5
Cl1 Hg1 Cl1 86.06(9) . 5
Cl1 Hg1 Cl1 92.56(9) 2 5
Cl1 Hg1 Cl1 177.75(8) 6_556 5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.361(10) .
C1 C2 1.421(13) .
C1 C6 1.445(12) .
C2 C3 1.362(14) .
C2 H1 0.9300 .
C7 C6 1.389(11) 2
C7 C6 1.389(11) .
C7 H5 0.9300 .
N1 C1 1.361(10) 2
N1 Hg1 2.211(10) .
C3 C4 1.416(16) .
C3 H2 0.9300 .
C4 C5 1.376(16) .
C4 H3 0.9300 .
C5 C6 1.423(14) .
C5 H4 0.9300 .
Cl1 Hg1 2.476(3) .
Cl1 Hg1 2.880(3) 5
Hg1 Cl1 2.476(3) 2
Hg1 Cl1 2.880(3) 6_556
Hg1 Cl1 2.880(3) 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
C2 H1 Cl1 0.93 2.88 3.783(11) 164.8
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 C1 C2 C3 179.4(8) . .
C6 C1 C2 C3 0.0(13) . .
C2 C1 N1 C1 179.8(10) . 2
C6 C1 N1 C1 -0.9(5) . 2
C2 C1 N1 Hg1 -0.2(10) . .
C6 C1 N1 Hg1 179.1(5) . .
C1 C2 C3 C4 -1.3(15) . .
C2 C3 C4 C5 1.3(13) . .
C3 C4 C5 C6 0.2(15) . .
C6 C7 C6 C5 178.9(10) 2 .
C6 C7 C6 C1 -0.9(5) 2 .
C4 C5 C6 C7 178.8(9) . .
C4 C5 C6 C1 -1.4(15) . .
N1 C1 C6 C7 1.8(10) . .
C2 C1 C6 C7 -178.9(8) . .
N1 C1 C6 C5 -178.0(9) . .
C2 C1 C6 C5 1.3(11) . .
