#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033968.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_7033968
loop_
_publ_author_name
'Azhdari Tehrani, Alireza'
'Morsali, Ali'
'Kubicki, Maciej'
_publ_section_title
;
 The role of weak hydrogen and halogen bonding interactions in the
 assembly of a series of Hg(ii) coordination polymers.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5703
_journal_page_last               5712
_journal_paper_doi               10.1039/c4dt03638g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C12 H9 Br2 F Hg N2'
_chemical_formula_sum            'C12 H9 Br2 F Hg N2'
_chemical_formula_weight         560.62
_chemical_name_systematic
;
 ?
;
_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
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-01-29 deposited with the CCDC.
2015-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.225(3)
_cell_angle_beta                 91.415(3)
_cell_angle_gamma                94.296(3)
_cell_formula_units_Z            4
_cell_length_a                   3.9779(2)
_cell_length_b                   18.8497(7)
_cell_length_c                   19.0199(8)
_cell_measurement_reflns_used    2443
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.1770
_cell_measurement_theta_min      3.3390
_cell_volume                     1377.17(11)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      100(1)
_diffrn_detector_area_resol_mean 16.1544
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8389
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.228
_exptl_absorpt_coefficient_mu    16.972
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_description       needle
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         6.153
_refine_diff_density_min         -3.734
_refine_diff_density_rms         0.521
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.260
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4843
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.236
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0920P)²+75.4000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2198
_refine_ls_wR_factor_ref         0.2258
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4108
_reflns_number_total             4843
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03638g2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7033968--7033975.cif.'
_cod_database_code               7033968
#BEGIN Tags that were not found in dictionaries:
_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
#END Tags that were not found in dictionaries
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
Hg1A Hg 1.1788(2) 0.42067(5) -0.44082(5) 0.0171(3) Uani 1 1 d . .
Br1A Br 1.5460(5) 0.34066(13) -0.52315(12) 0.0172(5) Uani 1 1 d . .
Br2A Br 0.8555(6) 0.52440(13) -0.38069(13) 0.0185(5) Uani 1 1 d . .
N1A N 1.102(4) 0.3447(10) -0.3552(9) 0.021(4) Uani 1 1 d D U
C2A C 1.208(4) 0.2772(11) -0.3716(10) 0.017(5) Uani 1 1 d D U
H2A H 1.3030 0.2593 -0.4172 0.020 Uiso 1 1 calc R U
C3A C 1.182(4) 0.2330(11) -0.3237(11) 0.019(5) Uani 1 1 d D U
H3A H 1.2580 0.1851 -0.3362 0.023 Uiso 1 1 calc R U
C4A C 1.044(4) 0.2593(11) -0.2576(11) 0.018(5) Uani 1 1 d D U
C5A C 0.935(4) 0.3287(11) -0.2405(11) 0.022(5) Uani 1 1 d D U
H5A H 0.8386 0.3476 -0.1952 0.026 Uiso 1 1 calc R U
C6A C 0.968(4) 0.3704(12) -0.2911(11) 0.022(5) Uani 1 1 d D U
H6A H 0.8934 0.4184 -0.2799 0.026 Uiso 1 1 calc R U
C7A C 1.024(5) 0.2123(12) -0.2055(12) 0.012(4) Uani 1 1 d . U
H7A H 1.1450 0.1698 -0.2129 0.015 Uiso 1 1 calc R U
N8A N 0.835(5) 0.2301(11) -0.1488(10) 0.017(4) Uani 1 1 d . U
C9A C 0.796(4) 0.1832(12) -0.1023(12) 0.015(5) Uani 1 1 d . U
C10A C 0.668(4) 0.2163(14) -0.0341(13) 0.020(5) Uani 1 1 d . U
H10A H 0.6062 0.2653 -0.0255 0.024 Uiso 1 1 calc R U
C11A C 0.629(5) 0.1795(15) 0.0205(15) 0.030(6) Uani 1 1 d . U
H11A H 0.5420 0.2020 0.0660 0.036 Uiso 1 1 calc R U
C12A C 0.722(5) 0.1083(15) 0.0051(14) 0.026(6) Uani 1 1 d . U
F12A F 0.674(4) 0.0699(9) 0.0559(8) 0.034(4) Uani 1 1 d . U
C13A C 0.850(5) 0.0726(13) -0.0611(12) 0.018(5) Uani 1 1 d . U
H13A H 0.9110 0.0236 -0.0696 0.021 Uiso 1 1 calc R U
C14A C 0.885(4) 0.1129(14) -0.1148(14) 0.024(5) Uani 1 1 d . U
H14A H 0.9713 0.0905 -0.1603 0.029 Uiso 1 1 calc R U
Hg1B Hg 1.1744(2) 0.96625(5) -0.39622(5) 0.0163(3) Uani 1 1 d . .
Br1B Br 0.7446(5) 0.90422(12) -0.49270(12) 0.0167(5) Uani 1 1 d . .
Br2B Br 1.5946(5) 1.05681(12) -0.31591(12) 0.0173(5) Uani 1 1 d . .
N1B N 1.185(4) 0.8740(9) -0.3274(8) 0.014(4) Uani 1 1 d D U
C2B C 1.368(4) 0.8837(11) -0.2647(10) 0.017(5) Uani 1 1 d D U
H2B H 1.4733 0.9312 -0.2429 0.021 Uiso 1 1 calc R U
C3B C 1.412(4) 0.8285(11) -0.2304(11) 0.020(5) Uani 1 1 d D U
H3B H 1.5429 0.8377 -0.1862 0.024 Uiso 1 1 calc R U
C4B C 1.259(4) 0.7593(11) -0.2623(10) 0.015(5) Uani 1 1 d D U
C5B C 1.070(4) 0.7485(11) -0.3263(10) 0.012(4) Uani 1 1 d D U
H5B H 0.9625 0.7014 -0.3489 0.014 Uiso 1 1 calc R U
C6B C 1.039(4) 0.8067(11) -0.3573(11) 0.017(5) Uani 1 1 d D U
H6B H 0.9094 0.7987 -0.4015 0.021 Uiso 1 1 calc R U
C7B C 1.303(6) 0.6937(14) -0.2320(13) 0.022(5) Uani 1 1 d . U
H7B H 1.1600 0.6497 -0.2491 0.026 Uiso 1 1 calc R U
N8B N 1.529(5) 0.6979(11) -0.1840(10) 0.018(4) Uani 1 1 d . U
C9B C 1.580(4) 0.6354(13) -0.1562(11) 0.014(5) Uani 1 1 d . U
C10B C 1.756(4) 0.6470(14) -0.0884(12) 0.018(5) Uani 1 1 d . U
H10B H 1.8404 0.6954 -0.0637 0.022 Uiso 1 1 calc R U
C11B C 1.808(4) 0.5907(13) -0.0577(12) 0.017(5) Uani 1 1 d . U
H11B H 1.9270 0.5990 -0.0121 0.020 Uiso 1 1 calc R U
C12B C 1.681(5) 0.5198(15) -0.0954(13) 0.024(6) Uani 1 1 d . U
F12B F 1.730(4) 0.4639(8) -0.0640(9) 0.030(3) Uani 1 1 d . U
C13B C 1.510(5) 0.5043(14) -0.1607(12) 0.020(5) Uani 1 1 d . U
H13B H 1.4279 0.4555 -0.1845 0.024 Uiso 1 1 calc R U
C14B C 1.458(4) 0.5629(13) -0.1913(12) 0.016(5) Uani 1 1 d . U
H14B H 1.3387 0.5537 -0.2370 0.019 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'
F F 0.0171 0.0103 '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_3
N1A Hg1A Br2A 99.2(4) .
N1A Hg1A Br1A 97.0(4) .
Br2A Hg1A Br1A 163.70(9) .
N1A Hg1A Br1A 88.3(4) 1_455
Br2A Hg1A Br1A 90.63(7) 1_455
Br1A Hg1A Br1A 92.07(7) 1_455
Hg1A Br1A Hg1A 92.07(7) 1_655
C6A N1A C2A 119.7(18) .
C6A N1A Hg1A 121.1(14) .
C2A N1A Hg1A 119.2(13) .
N1A C2A C3A 121.5(18) .
C2A C3A C4A 119.0(18) .
C5A C4A C3A 119.7(19) .
C5A C4A C7A 121.3(19) .
C3A C4A C7A 119.0(19) .
C4A C5A C6A 118.4(19) .
N1A C6A C5A 121.7(19) .
N8A C7A C4A 119(2) .
C7A N8A C9A 120(2) .
C14A C9A N8A 127(2) .
C14A C9A C10A 119(2) .
N8A C9A C10A 114(2) .
C11A C10A C9A 122(2) .
C12A C11A C10A 116(3) .
F12A C12A C11A 118(2) .
F12A C12A C13A 118(2) .
C11A C12A C13A 124(3) .
C12A C13A C14A 117(2) .
C9A C14A C13A 121(2) .
N1B Hg1B Br1B 99.7(4) .
N1B Hg1B Br2B 96.1(4) .
Br1B Hg1B Br2B 164.16(9) .
N1B Hg1B Br1B 93.5(3) 1_655
Br1B Hg1B Br1B 90.93(7) 1_655
Br2B Hg1B Br1B 89.65(7) 1_655
Hg1B Br1B Hg1B 90.93(7) 1_455
C6B N1B C2B 117.4(17) .
C6B N1B Hg1B 118.6(12) .
C2B N1B Hg1B 123.4(13) .
N1B C2B C3B 123.7(18) .
C2B C3B C4B 118.0(18) .
C5B C4B C3B 119.2(18) .
C5B C4B C7B 117.9(19) .
C3B C4B C7B 122.9(19) .
C4B C5B C6B 119.3(18) .
N1B C6B C5B 122.5(18) .
N8B C7B C4B 119(2) .
C7B N8B C9B 120(2) .
C14B C9B C10B 118(2) .
C14B C9B N8B 124(2) .
C10B C9B N8B 118(2) .
C11B C10B C9B 122(2) .
C10B C11B C12B 118(2) .
F12B C12B C13B 118(2) .
F12B C12B C11B 118(2) .
C13B C12B C11B 124(2) .
C12B C13B C14B 117(2) .
C13B C14B C9B 121(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1A N1A 2.429(19) .
Hg1A Br2A 2.477(2) .
Hg1A Br1A 2.478(2) .
Hg1A Br1A 3.023(2) 1_455
Br1A Hg1A 3.023(2) 1_655
N1A C6A 1.34(2) .
N1A C2A 1.34(2) .
C2A C3A 1.38(3) .
C3A C4A 1.38(2) .
C4A C5A 1.37(2) .
C4A C7A 1.48(3) .
C5A C6A 1.39(3) .
C7A N8A 1.32(3) .
N8A C9A 1.40(3) .
C9A C14A 1.36(3) .
C9A C10A 1.42(3) .
C10A C11A 1.39(4) .
C11A C12A 1.38(4) .
C12A F12A 1.35(3) .
C12A C13A 1.40(3) .
C13A C14A 1.42(4) .
Hg1B N1B 2.421(17) .
Hg1B Br1B 2.480(2) .
Hg1B Br2B 2.491(2) .
Hg1B Br1B 3.070(2) 1_655
Br1B Hg1B 3.070(2) 1_455
N1B C6B 1.34(2) .
N1B C2B 1.35(2) .
C2B C3B 1.37(3) .
C3B C4B 1.38(3) .
C4B C5B 1.38(2) .
C4B C7B 1.51(3) .
C5B C6B 1.38(3) .
C7B N8B 1.25(3) .
N8B C9B 1.43(3) .
C9B C14B 1.41(3) .
C9B C10B 1.41(3) .
C10B C11B 1.36(3) .
C11B C12B 1.40(4) .
C12B F12B 1.36(3) .
C12B C13B 1.36(4) .
C13B C14B 1.40(3) .
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
C6A N1A C2A C3A 0.0(3)
Hg1A N1A C2A C3A 177.5(9)
N1A C2A C3A C4A 0.0(3)
C2A C3A C4A C5A 0.1(7)
C2A C3A C4A C7A -178.6(15)
C3A C4A C5A C6A -0.1(9)
C7A C4A C5A C6A 178.6(16)
C2A N1A C6A C5A 0.0(7)
Hg1A N1A C6A C5A -177.5(10)
C4A C5A C6A N1A 0.0(9)
C5A C4A C7A N8A 15(2)
C3A C4A C7A N8A -166.8(16)
C4A C7A N8A C9A 175.5(17)
C7A N8A C9A C14A -12(3)
C7A N8A C9A C10A 164.0(16)
C14A C9A C10A C11A 0.0(3)
N8A C9A C10A C11A -176.6(15)
C9A C10A C11A C12A 0.1(3)
C10A C11A C12A F12A -177.3(16)
C10A C11A C12A C13A -0.2(7)
F12A C12A C13A C14A 177.3(16)
C11A C12A C13A C14A 0.2(9)
N8A C9A C14A C13A 176.2(17)
C10A C9A C14A C13A 0.1(7)
C12A C13A C14A C9A -0.2(8)
C6B N1B C2B C3B 0.0(3)
Hg1B N1B C2B C3B -171.0(9)
N1B C2B C3B C4B 0.1(3)
C2B C3B C4B C5B -0.2(7)
C2B C3B C4B C7B 176.8(17)
C3B C4B C5B C6B 0.3(9)
C7B C4B C5B C6B -176.9(16)
C2B N1B C6B C5B 0.1(7)
Hg1B N1B C6B C5B 171.5(10)
C4B C5B C6B N1B -0.2(10)
C5B C4B C7B N8B 164.2(18)
C3B C4B C7B N8B -13(3)
C4B C7B N8B C9B -178.2(17)
C7B N8B C9B C14B 18(3)
C7B N8B C9B C10B -160.5(18)
C14B C9B C10B C11B 0.0(3)
N8B C9B C10B C11B 178.5(15)
C9B C10B C11B C12B 0.0(3)
C10B C11B C12B F12B -179.1(15)
C10B C11B C12B C13B 0.1(7)
F12B C12B C13B C14B 179.0(16)
C11B C12B C13B C14B -0.2(9)
C12B C13B C14B C9B 0.2(9)
C10B C9B C14B C13B -0.1(7)
N8B C9B C14B C13B -178.5(16)
