#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (Tue 16 de Feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/51/7215159.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_7215159
loop_
_publ_author_name
'Khavasi, Hamid Reza'
'Tahrani, Alireza Azhdari'
_publ_section_title
;
 The role of secondary bonding on supramolecular assembly of coordination
 compounds: diversity of coordination modes and supramolecular structures
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5799
_journal_paper_doi               10.1039/c3ce40433a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C22 H16 Br4 Hg N6 O2'
_chemical_formula_weight         916.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.99(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.139(4)
_cell_length_b                   4.0242(7)
_cell_length_c                   20.829(5)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.39
_cell_measurement_theta_min      2.69
_cell_volume                     1268.8(5)
_computing_cell_refinement       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_collection       'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_data_reduction        'X-Area 1.31 (Stoe & Cie GmbH, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean '0.15 mm'
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1653
_diffrn_reflns_av_sigmaI/netI    0.1306
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            9518
_diffrn_reflns_theta_full        29.39
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         2.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    12.397
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'shape of crystal determined optically'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.399
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         3424
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1037
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1109P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1583
_refine_ls_wR_factor_ref         0.1965
_reflns_number_gt                2101
_reflns_number_total             3424
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40433a.cif
_cod_data_source_block           c:\determination\solution\d56\khd56
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C22 H16 Br4 Hg1 N6 O2'
_cod_database_code               7215159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1932(8) 0.270(4) 0.1801(6) 0.062(4) Uani 1 1 d .
H1 H 0.1832 0.3809 0.2184 0.074 Uiso 1 1 calc R
C2 C 0.1248(7) 0.217(4) 0.1402(5) 0.053(3) Uani 1 1 d .
H2 H 0.0688 0.2880 0.1516 0.063 Uiso 1 1 calc R
C3 C 0.2197(7) -0.043(3) 0.0725(5) 0.046(3) Uani 1 1 d .
H3 H 0.2299 -0.1581 0.0347 0.055 Uiso 1 1 calc R
C4 C 0.2871(7) 0.012(3) 0.1125(5) 0.045(2) Uani 1 1 d .
C5 C 0.3781(7) -0.109(3) 0.0953(5) 0.047(2) Uani 1 1 d .
C6 C 0.5328(7) -0.058(3) 0.1336(6) 0.047(3) Uani 1 1 d .
C7 C 0.5845(7) 0.053(3) 0.1867(6) 0.051(3) Uani 1 1 d .
C8 C 0.6786(7) 0.011(4) 0.1893(6) 0.053(3) Uani 1 1 d .
H8 H 0.7120 0.0842 0.2243 0.064 Uiso 1 1 calc R
C9 C 0.7172(9) -0.142(4) 0.1386(9) 0.085(6) Uani 1 1 d .
H9 H 0.7781 -0.1713 0.1388 0.102 Uiso 1 1 calc R
C10 C 0.6628(8) -0.262(4) 0.0824(6) 0.057(3) Uani 1 1 d .
H10 H 0.6887 -0.3635 0.0473 0.068 Uiso 1 1 calc R
C11 C 0.5759(7) -0.217(3) 0.0850(5) 0.049(3) Uani 1 1 d .
H11 H 0.5416 -0.2999 0.0512 0.059 Uiso 1 1 calc R
N1 N 0.2744(6) 0.173(3) 0.1677(5) 0.053(2) Uani 1 1 d .
N2 N 0.1357(6) 0.063(3) 0.0846(5) 0.055(3) Uani 1 1 d .
N3 N 0.4419(6) -0.003(3) 0.1386(5) 0.052(2) Uani 1 1 d .
H3B H 0.4244 0.1052 0.1716 0.063 Uiso 1 1 calc R
O1 O 0.3885(6) -0.300(3) 0.0515(5) 0.068(3) Uani 1 1 d .
Hg1 Hg 0.0000 0.0000 0.0000 0.0484(2) Uani 1 2 d S
Br1 Br -0.08932(7) 0.3779(3) 0.06722(6) 0.0506(3) Uani 1 1 d .
Br2 Br 0.53267(8) 0.2643(4) 0.25808(6) 0.0580(3) 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'
O O 0.0106 0.0060 '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'
Br Br -0.2901 2.4595 '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 123.1(12) . .
N1 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
N2 C2 C1 120.9(11) . .
N2 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C4 C3 N2 122.7(10) . .
C4 C3 H3 118.6 . .
N2 C3 H3 118.6 . .
C3 C4 N1 120.1(10) . .
C3 C4 C5 119.5(10) . .
N1 C4 C5 120.4(10) . .
O1 C5 N3 126.3(10) . .
O1 C5 C4 121.1(10) . .
N3 C5 C4 112.2(10) . .
C11 C6 N3 127.5(10) . .
C11 C6 C7 117.4(10) . .
N3 C6 C7 115.1(10) . .
C6 C7 C8 121.8(11) . .
C6 C7 Br2 121.5(8) . .
C8 C7 Br2 116.6(9) . .
C9 C8 C7 117.6(12) . .
C9 C8 H8 121.2 . .
C7 C8 H8 121.2 . .
C8 C9 C10 120.9(11) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 117.0(11) . .
C11 C10 H10 121.5 . .
C9 C10 H10 121.5 . .
C10 C11 C6 125.2(11) . .
C10 C11 H11 117.4 . .
C6 C11 H11 117.4 . .
C1 N1 C4 117.3(10) . .
C2 N2 C3 115.8(10) . .
C2 N2 Hg1 120.7(7) . .
C3 N2 Hg1 123.4(8) . .
C5 N3 C6 125.6(10) . .
C5 N3 H3B 117.2 . .
C6 N3 H3B 117.2 . .
Br1 Hg1 Br1 180.0 . 3
Br1 Hg1 N2 90.6(2) . 3
Br1 Hg1 N2 89.4(2) 3 3
Br1 Hg1 N2 89.4(2) . .
Br1 Hg1 N2 90.6(2) 3 .
N2 Hg1 N2 179.999(1) 3 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.320(15) .
C1 C2 1.333(15) .
C1 H1 0.9300 .
C2 N2 1.326(15) .
C2 H2 0.9300 .
C3 C4 1.324(15) .
C3 N2 1.369(14) .
C3 H3 0.9300 .
C4 N1 1.336(15) .
C4 C5 1.510(15) .
C5 O1 1.206(15) .
C5 N3 1.379(15) .
C6 C11 1.373(17) .
C6 N3 1.399(14) .
C6 C7 1.415(18) .
C7 C8 1.435(15) .
C7 Br2 1.895(13) .
C8 C9 1.36(2) .
C8 H8 0.9300 .
C9 C10 1.50(2) .
C9 H9 0.9300 .
C10 C11 1.331(16) .
C10 H10 0.9300 .
C11 H11 0.9300 .
N2 Hg1 2.695(10) .
N3 H3B 0.8600 .
Hg1 Br1 2.4832(12) .
Hg1 Br1 2.4832(12) 3
Hg1 N2 2.695(10) 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
_geom_torsion_site_symmetry_4
N1 C1 C2 N2 -1(2) .
N2 C3 C4 N1 1.0(19) .
N2 C3 C4 C5 -179.2(12) .
C3 C4 C5 O1 -12.3(19) .
N1 C4 C5 O1 167.4(13) .
C3 C4 C5 N3 174.0(12) .
N1 C4 C5 N3 -6.3(17) .
C11 C6 C7 C8 1.6(18) .
N3 C6 C7 C8 178.9(11) .
C11 C6 C7 Br2 -178.1(9) .
N3 C6 C7 Br2 -0.7(15) .
C6 C7 C8 C9 0.1(19) .
Br2 C7 C8 C9 179.8(10) .
C7 C8 C9 C10 0(2) .
C8 C9 C10 C11 -1(2) .
C9 C10 C11 C6 3(2) .
N3 C6 C11 C10 179.9(13) .
C7 C6 C11 C10 -3(2) .
C2 C1 N1 C4 0(2) .
C3 C4 N1 C1 0.2(19) .
C5 C4 N1 C1 -179.5(13) .
C1 C2 N2 C3 2(2) .
C1 C2 N2 Hg1 -175.0(11) .
C4 C3 N2 C2 -2.1(18) .
C4 C3 N2 Hg1 174.7(9) .
O1 C5 N3 C6 11(2) .
C4 C5 N3 C6 -175.9(11) .
C11 C6 N3 C5 1(2) .
C7 C6 N3 C5 -175.5(12) .
C2 N2 Hg1 Br1 8.7(10) .
C3 N2 Hg1 Br1 -168.0(9) .
C2 N2 Hg1 Br1 -171.3(10) 3
C3 N2 Hg1 Br1 12.0(9) 3
C2 N2 Hg1 N2 -39.8(16) 3
C3 N2 Hg1 N2 143.6(7) 3
