#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:34:43 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180045 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/39/7033971.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_7033971
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 Hg I N2'
_chemical_formula_sum            'C12 H9 Br2 Hg I N2'
_chemical_formula_weight         668.52
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 94.887(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0584(2)
_cell_length_b                   23.4890(6)
_cell_length_c                   15.5548(5)
_cell_measurement_reflns_used    22378
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      28.3170
_cell_measurement_theta_min      3.4520
_cell_volume                     1477.41(9)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            2600
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.768
_exptl_absorpt_coefficient_mu    17.900
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.10084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.006
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         9.656
_refine_diff_density_min         -3.936
_refine_diff_density_rms         0.580
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.188
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+255.7889P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2144
_refine_ls_wR_factor_ref         0.2151
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2526
_reflns_number_total             2600
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt03638g2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7033968--7033975.cif.'
_cod_database_code               7033971
#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+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.739(6) 0.3039(9) 0.9255(14) 0.020(5) Uani 1 1 d . .
Hg1 Hg 0.7604(2) 0.24295(4) 0.80357(6) 0.0174(3) Uani 1 1 d . .
Br1 Br 1.1608(7) 0.16912(11) 0.85641(17) 0.0222(6) Uani 1 1 d . .
Br2 Br 0.3738(6) 0.29234(11) 0.69786(16) 0.0185(6) Uani 1 1 d . .
C2 C 0.880(7) 0.2891(12) 1.0038(18) 0.025(6) Uani 1 1 d . U
H2 H 0.9964 0.2541 1.0102 0.030 Uiso 1 1 calc R U
C3 C 0.859(7) 0.3235(11) 1.0748(17) 0.019(5) Uani 1 1 d . U
H3 H 0.9644 0.3125 1.1291 0.023 Uiso 1 1 calc R U
C4 C 0.683(7) 0.3746(12) 1.0673(17) 0.022(6) Uani 1 1 d . U
C5 C 0.539(6) 0.3890(11) 0.9855(16) 0.018(5) Uani 1 1 d . U
H5 H 0.4161 0.4233 0.9771 0.021 Uiso 1 1 calc R U
C6 C 0.576(7) 0.3535(11) 0.9176(16) 0.019(5) Uani 1 1 d . U
H6 H 0.4817 0.3644 0.8621 0.023 Uiso 1 1 calc R U
C7 C 0.643(7) 0.4088(11) 1.1437(17) 0.021(6) Uani 1 1 d . U
H7 H 0.7779 0.4019 1.1956 0.025 Uiso 1 1 calc R U
N8 N 0.422(6) 0.4488(10) 1.1401(13) 0.026(5) Uani 1 1 d . .
C9 C 0.376(7) 0.4812(11) 1.2156(16) 0.018(5) Uani 1 1 d . U
C10 C 0.190(7) 0.5299(12) 1.1998(17) 0.023(6) Uani 1 1 d . U
H10 H 0.1144 0.5399 1.1423 0.028 Uiso 1 1 calc R U
C11 C 0.113(7) 0.5650(11) 1.2693(16) 0.019(5) Uani 1 1 d . U
H11 H -0.0173 0.5983 1.2590 0.023 Uiso 1 1 calc R U
C12 C 0.230(7) 0.5501(11) 1.3524(16) 0.019(5) Uani 1 1 d . U
I12 I 0.1050(5) 0.59951(7) 1.45673(10) 0.0209(4) Uani 1 1 d . .
C13 C 0.419(7) 0.5018(11) 1.3659(17) 0.019(5) Uani 1 1 d . U
H13 H 0.5024 0.4921 1.4229 0.023 Uiso 1 1 calc R U
C14 C 0.490(7) 0.4672(12) 1.2981(17) 0.021(6) Uani 1 1 d . U
H14 H 0.6175 0.4336 1.3088 0.026 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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C6 N1 C2 118(2)
C6 N1 Hg1 120.0(17)
C2 N1 Hg1 121.5(18)
N1 Hg1 Br2 100.6(5)
N1 Hg1 Br1 103.0(6)
Br2 Hg1 Br1 156.41(10)
N1 C2 C3 122(3)
C2 C3 C4 120(3)
C3 C4 C5 117(2)
C3 C4 C7 120(2)
C5 C4 C7 123(2)
C6 C5 C4 119(2)
N1 C6 C5 123(3)
N8 C7 C4 119(2)
C7 N8 C9 119(2)
C14 C9 C10 120(2)
C14 C9 N8 126(2)
C10 C9 N8 114(2)
C9 C10 C11 120(2)
C12 C11 C10 119(2)
C13 C12 C11 120(2)
C13 C12 I12 120.6(19)
C11 C12 I12 120(2)
C12 C13 C14 121(2)
C9 C14 C13 120(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
N1 C6 1.34(3)
N1 C2 1.35(4)
N1 Hg1 2.38(2)
Hg1 Br2 2.464(3)
Hg1 Br1 2.469(3)
C2 C3 1.38(4)
C3 C4 1.40(4)
C4 C5 1.40(4)
C4 C7 1.45(4)
C5 C6 1.36(4)
C7 N8 1.30(4)
N8 C9 1.42(3)
C9 C14 1.37(4)
C9 C10 1.38(4)
C10 C11 1.41(4)
C11 C12 1.39(4)
C12 C13 1.37(4)
C12 I12 2.09(3)
C13 C14 1.38(4)
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
C6 N1 C2 C3 0(4)
Hg1 N1 C2 C3 -178(2)
N1 C2 C3 C4 1(4)
C2 C3 C4 C5 -1(4)
C2 C3 C4 C7 176(3)
C3 C4 C5 C6 0(4)
C7 C4 C5 C6 -177(3)
C2 N1 C6 C5 -2(4)
Hg1 N1 C6 C5 176(2)
C4 C5 C6 N1 2(4)
C3 C4 C7 N8 -165(3)
C5 C4 C7 N8 12(4)
C4 C7 N8 C9 178(2)
C7 N8 C9 C14 -15(4)
C7 N8 C9 C10 166(3)
C14 C9 C10 C11 -1(4)
N8 C9 C10 C11 177(2)
C9 C10 C11 C12 1(4)
C10 C11 C12 C13 0(4)
C10 C11 C12 I12 -178(2)
C11 C12 C13 C14 -1(4)
I12 C12 C13 C14 177(2)
C10 C9 C14 C13 0(4)
N8 C9 C14 C13 -178(3)
C12 C13 C14 C9 1(4)
