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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/7/22/37/7223794.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_7223794
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         'C12 H8 Br4 Hg2 N2'
_chemical_formula_sum            'C12 H8 Br4 Hg2 N2'
_chemical_formula_weight         901.02
_chemical_name_systematic
;
catena-(bis(2-bromo)-(2-phenazine)-mercury)
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_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                71.406(2)
_cell_angle_beta                 80.156(2)
_cell_angle_gamma                78.525(2)
_cell_formula_units_Z            1
_cell_length_a                   4.0824(2)
_cell_length_b                   9.6723(5)
_cell_length_c                   11.1027(5)
_cell_measurement_temperature    293(2)
_cell_volume                     404.48(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            17111
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         1.948
_exptl_absorpt_coefficient_mu    28.823
_exptl_absorpt_correction_T_max  0.7477
_exptl_absorpt_correction_T_min  0.2667
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             394
_exptl_crystal_size_max          0.324
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.020
_refine_diff_density_max         3.104
_refine_diff_density_min         -2.456
_refine_diff_density_rms         0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         2457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0263
_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)+(0.0327P)²+2.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0700
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2377
_reflns_number_total             2457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce01333j2.cif
_cod_data_source_block           shelx
_cod_database_code               7223794
_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   0.039
_shelx_estimated_absorpt_t_max   0.596
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
N1 N 0.6523(10) 0.5807(4) 0.8794(3) 0.0148(6) Uani 1 1 d . .
C1 C 0.5571(11) 0.4502(4) 0.8959(4) 0.0144(7) Uani 1 1 d . .
C4 C 0.6009(11) 0.6304(4) 0.9833(4) 0.0147(7) Uani 1 1 d . .
C2 C 0.6166(12) 0.3887(5) 0.7920(4) 0.0180(8) Uani 1 1 d . .
H2 H 0.7289 0.4371 0.7143 0.022 Uiso 1 1 calc R U
C6 C 0.6589(12) 0.8171(5) 1.0764(4) 0.0192(8) Uani 1 1 d . .
H3 H 0.7355 0.9039 1.0700 0.023 Uiso 1 1 calc R U
C3 C 0.5094(12) 0.2595(5) 0.8062(4) 0.0190(8) Uani 1 1 d . .
H6 H 0.5474 0.2208 0.7375 0.023 Uiso 1 1 calc R U
C5 C 0.7104(12) 0.7658(5) 0.9726(4) 0.0184(8) Uani 1 1 d . .
H4 H 0.8162 0.8186 0.8953 0.022 Uiso 1 1 calc R U
Hg1 Hg 0.70892(4) 0.78448(2) 0.63754(2) 0.02352(7) Uani 1 1 d . .
Br1 Br 0.25596(11) 0.97494(5) 0.68268(4) 0.01725(9) Uani 1 1 d . .
Br2 Br 1.20332(11) 0.64998(5) 0.54447(4) 0.01700(9) 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'
Br Br -0.2901 2.4595 '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
C1 N1 C4 116.7(3) . .
N1 C1 C2 119.6(4) . .
N1 C1 C4 121.6(4) . 2_667
C2 C1 C4 118.9(4) . 2_667
N1 C4 C5 119.1(4) . .
N1 C4 C1 121.7(4) . 2_667
C5 C4 C1 119.2(4) . 2_667
C3 C2 C1 120.0(4) . .
C3 C2 H2 120.0 . .
C1 C2 H2 120.0 . .
C5 C6 C3 121.0(4) . 2_667
C5 C6 H3 119.5 . .
C3 C6 H3 119.5 2_667 .
C2 C3 C6 121.2(4) . 2_667
C2 C3 H6 119.4 . .
C6 C3 H6 119.4 2_667 .
C6 C5 C4 119.6(4) . .
C6 C5 H4 120.2 . .
C4 C5 H4 120.2 . .
Br2 Hg1 Br1 164.619(18) . .
Br2 Hg1 Br2 94.002(14) . 1_455
Br1 Hg1 Br2 90.305(14) . 1_455
Hg1 Br2 Hg1 94.003(14) . 1_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.342(5) .
N1 C4 1.356(5) .
C1 C2 1.424(6) .
C1 C4 1.435(6) 2_667
C4 C5 1.430(6) .
C4 C1 1.435(6) 2_667
C2 C3 1.359(6) .
C2 H2 0.9300 .
C6 C5 1.364(6) .
C6 C3 1.414(6) 2_667
C6 H3 0.9300 .
C3 C6 1.414(6) 2_667
C3 H6 0.9300 .
C5 H4 0.9300 .
Hg1 Br2 2.4358(5) .
Hg1 Br1 2.4455(5) .
Hg1 Br2 3.1105(5) 1_455
Br2 Hg1 3.1105(5) 1_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
_geom_hbond_site_symmetry_A
C2 H2 Br2 0.93 3.07 3.924(4) 154.0 .
C5 H4 Br1 0.93 2.90 3.821(4) 168.7 1_655
C2 H2 Br2 0.93 3.07 3.924(4) 154.0 .
C5 H4 Br1 0.93 2.90 3.821(4) 168.7 1_655
C2 H2 Br2 0.93 3.07 3.924(4) 154.0 .
C5 H4 Br1 0.93 2.90 3.821(4) 168.7 1_655
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
C4 N1 C1 C2 -177.4(4) . .
C4 N1 C1 C4 1.9(7) . 2_667
C1 N1 C4 C5 177.4(4) . .
C1 N1 C4 C1 -1.9(7) . 2_667
N1 C1 C2 C3 -177.4(4) . .
C4 C1 C2 C3 3.3(7) 2_667 .
C1 C2 C3 C6 -0.7(7) . 2_667
C3 C6 C5 C4 -1.7(7) 2_667 .
N1 C4 C5 C6 179.8(4) . .
C1 C4 C5 C6 -1.0(7) 2_667 .
