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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/7/22/37/7223787.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_7223787
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 Br2 Cd N'
_chemical_formula_sum            'C13 H9 Br2 Cd N'
_chemical_formula_weight         451.43
_chemical_name_systematic
;
catena-(bis(m2-bromo)-(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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-06-26 deposited with the CCDC.
2015-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.45(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.1586(8)
_cell_length_b                   10.3322(5)
_cell_length_c                   7.2771(4)
_cell_measurement_reflns_used    9256
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1279.3(3)
_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), 
Mercury (Macrae et al., 2008)
;
_computing_publication_material  'SHELXL-2014, PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Thin slice ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.487
_diffrn_reflns_theta_min         2.306
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    7.928
_exptl_absorpt_correction_T_max  0.926
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.851
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.377
_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0293
_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)+(0.0367P)²+1.9236P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0713
_refine_ls_wR_factor_ref         0.0804
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1111
_reflns_number_total             1471
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01333j2.cif
_cod_data_source_block           shelx
_cod_database_code               7223787
_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
Cd1 Cd 0.0000 0.92475(3) 0.2500 0.03509(15) Uani 1 2 d S T P
Br1 Br 0.09653(2) 1.07598(4) 0.51856(6) 0.04099(15) Uani 1 1 d . . .
N1 N 0.0000 0.7033(4) 0.2500 0.0329(9) Uani 1 2 d S T P
C7 C 0.0000 0.4325(5) 0.2500 0.0388(13) Uani 1 2 d S T P
H7 H 0.0000 0.3425 0.2500 0.047 Uiso 1 2 calc R U P
C1 C -0.0644(2) 0.6369(4) 0.1362(5) 0.0327(8) Uani 1 1 d . . .
C5 C -0.1364(3) 0.4346(4) 0.0154(6) 0.0417(9) Uani 1 1 d . . .
H5 H -0.1382 0.3447 0.0141 0.050 Uiso 1 1 calc R U .
C6 C -0.0670(2) 0.4984(4) 0.1351(5) 0.0351(8) Uani 1 1 d . . .
C4 C -0.1995(2) 0.5019(5) -0.0960(6) 0.0486(11) Uani 1 1 d . . .
H4 H -0.2449 0.4588 -0.1719 0.058 Uiso 1 1 calc R U .
C2 C -0.1318(2) 0.7040(4) 0.0153(6) 0.0417(9) Uani 1 1 d . . .
H2 H -0.1316 0.7940 0.0130 0.050 Uiso 1 1 calc R U .
C3 C -0.1966(2) 0.6391(4) -0.0971(6) 0.0475(10) Uani 1 1 d . . .
H3 H -0.2400 0.6853 -0.1765 0.057 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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 '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 Cd1 Br1 126.380(15) . .
N1 Cd1 Br1 126.380(15) . 2
Br1 Cd1 Br1 107.24(3) . 2
N1 Cd1 Br1 89.845(11) . 6_575
Br1 Cd1 Br1 93.054(13) . 6_575
Br1 Cd1 Br1 87.130(13) 2 6_575
N1 Cd1 Br1 89.845(11) . 5_576
Br1 Cd1 Br1 87.130(13) . 5_576
Br1 Cd1 Br1 93.054(13) 2 5_576
Br1 Cd1 Br1 179.69(2) 6_575 5_576
Cd1 Br1 Cd1 92.870(13) . 5_576
C1 N1 C1 119.4(4) . 2
C1 N1 Cd1 120.3(2) . .
C1 N1 Cd1 120.3(2) 2 .
C6 C7 C6 121.3(5) . 2
C6 C7 H7 119.3 . .
C6 C7 H7 119.3 2 .
N1 C1 C2 120.3(3) . .
N1 C1 C6 121.8(3) . .
C2 C1 C6 117.9(3) . .
C4 C5 C6 121.2(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C7 C6 C5 123.0(4) . .
C7 C6 C1 117.8(3) . .
C5 C6 C1 119.2(3) . .
C5 C4 C3 119.7(4) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C3 C2 C1 120.9(4) . .
C3 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C2 C3 C4 121.2(4) . .
C2 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N1 2.288(4) .
Cd1 Br1 2.6344(8) .
Cd1 Br1 2.6344(8) 2
Cd1 Br1 2.8234(7) 6_575
Cd1 Br1 2.8234(6) 5_576
Br1 Cd1 2.8234(7) 5_576
N1 C1 1.359(4) .
N1 C1 1.359(4) 2
C7 C6 1.390(4) .
C7 C6 1.390(4) 2
C7 H7 0.9300 .
C1 C2 1.415(5) .
C1 C6 1.432(5) .
C5 C4 1.344(6) .
C5 C6 1.419(5) .
C5 H5 0.9300 .
C4 C3 1.419(7) .
C4 H4 0.9300 .
C2 C3 1.353(5) .
C2 H2 0.9300 .
C3 H3 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
C2 H2 Br1 0.93 3.01 3.918(4) 166.4 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
_geom_torsion_site_symmetry_1
C1 N1 C1 C2 -179.4(4) 2
Cd1 N1 C1 C2 0.6(4) .
C1 N1 C1 C6 1.1(2) 2
Cd1 N1 C1 C6 -178.9(2) .
C6 C7 C6 C5 179.8(4) 2
C6 C7 C6 C1 1.0(2) 2
C4 C5 C6 C7 -178.9(3) .
C4 C5 C6 C1 -0.1(6) .
N1 C1 C6 C7 -2.1(4) .
C2 C1 C6 C7 178.4(3) .
N1 C1 C6 C5 179.0(3) .
C2 C1 C6 C5 -0.5(5) .
C6 C5 C4 C3 1.1(6) .
N1 C1 C2 C3 -179.3(3) .
C6 C1 C2 C3 0.2(6) .
C1 C2 C3 C4 0.7(6) .
C5 C4 C3 C2 -1.4(6) .
