#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:21:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179965 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/59/7025969.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_7025969
loop_
_publ_author_name
'Mobin, Shaikh M.'
'Srivastava, Ashwini K.'
'Mathur, Pradeep'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Reversible single-crystal to single-crystal transformations in a Hg(II)
 derivative. 1D-polymeric chain <=>2D-networking as a function of
 temperature.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8698
_journal_page_last               8705
_journal_paper_doi               10.1039/c0dt00085j
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C14 H18 Br4 Hg2 N2 O2'
_chemical_formula_weight         967.11
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.709(2)
_cell_angle_beta                 102.871(2)
_cell_angle_gamma                90.718(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8101(2)
_cell_length_b                   9.3923(2)
_cell_length_c                   14.8571(3)
_cell_measurement_reflns_used    7203
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.6881
_cell_measurement_theta_min      3.2333
_cell_volume                     1038.44(4)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'OXFORD DIFFRACTION XCALIBUR-S'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10708
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    22.471
_exptl_absorpt_correction_T_max  0.1450
_exptl_absorpt_correction_T_min  0.0788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_refine_diff_density_max         5.270
_refine_diff_density_min         -5.650
_refine_diff_density_rms         0.538
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         6765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1237P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1760
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                5121
_reflns_number_total             6765
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00085j.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed
to 'constr' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7025969
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.13004(5) 0.14786(4) 0.28136(3) 0.02554(12) Uani 1 1 d . . .
Hg2 Hg 0.62657(5) 0.03128(4) 0.28415(3) 0.02493(12) Uani 1 1 d . . .
Br1 Br -0.04807(14) -0.04645(11) 0.15540(8) 0.0298(2) Uani 1 1 d . . .
Br2 Br -0.10942(12) 0.17233(12) 0.40958(7) 0.0273(2) Uani 1 1 d . . .
Br3 Br 0.38908(12) 0.09703(12) 0.41037(7) 0.0263(2) Uani 1 1 d . . .
Br4 Br 0.45476(14) 0.14428(12) 0.15702(8) 0.0287(2) Uani 1 1 d . . .
O1 O 0.1076(10) 0.4035(9) 0.0373(6) 0.0317(17) Uani 1 1 d . . .
H01A H 0.1696 0.3639 0.0008 0.048 Uiso 0.50 1 calc PR A 1
H01B H 0.0340 0.4479 0.0044 0.048 Uiso 0.50 1 d PR A 2
O2 O 0.6056(11) -0.3767(9) 0.0372(6) 0.0328(17) Uani 1 1 d . . .
H02A H 0.6758 -0.3551 0.0059 0.049 Uiso 0.50 1 calc PR B 1
H02B H 0.5372 -0.4348 -0.0069 0.049 Uiso 0.50 1 d PR B 2
N1 N 0.1436(11) 0.3910(9) 0.2936(6) 0.0220(16) Uani 1 1 d . . .
N2 N 0.6377(10) -0.2049(9) 0.2919(5) 0.0186(14) Uani 1 1 d . . .
C1 C 0.2534(16) 0.4711(13) 0.3711(8) 0.031(2) Uani 1 1 d . . .
H1A H 0.3221 0.4231 0.4159 0.037 Uiso 1 1 calc R . .
C2 C 0.2683(16) 0.6214(13) 0.3868(9) 0.037(3) Uani 1 1 d . . .
H2A H 0.3439 0.6760 0.4427 0.045 Uiso 1 1 calc R . .
C3 C 0.1728(16) 0.6916(11) 0.3209(9) 0.034(3) Uani 1 1 d . . .
H3 H 0.1833 0.7947 0.3301 0.041 Uiso 1 1 calc R . .
C4 C 0.0611(16) 0.6089(12) 0.2409(9) 0.032(2) Uani 1 1 d . . .
H4 H -0.0058 0.6558 0.1949 0.039 Uiso 1 1 calc R . .
C5 C 0.0462(13) 0.4580(11) 0.2275(7) 0.0212(17) Uani 1 1 d . . .
C6 C -0.0759(12) 0.3667(11) 0.1420(7) 0.0227(18) Uani 1 1 d . . .
H6A H -0.1657 0.4289 0.1144 0.027 Uiso 1 1 calc R . .
H6B H -0.1378 0.2900 0.1618 0.027 Uiso 1 1 calc R . .
C7 C 0.0186(13) 0.2946(11) 0.0661(8) 0.0243(19) Uani 1 1 d . . .
H7A H 0.1041 0.2277 0.0918 0.029 Uiso 1 1 calc R . .
H7B H -0.0679 0.2371 0.0113 0.029 Uiso 1 1 calc R . .
C8 C 0.7456(13) -0.2350(11) 0.3683(7) 0.0233(18) Uani 1 1 d . . .
H8 H 0.8124 -0.1567 0.4138 0.028 Uiso 1 1 calc R . .
C9 C 0.7647(14) -0.3753(12) 0.3842(8) 0.027(2) Uani 1 1 d . . .
H9 H 0.8413 -0.3931 0.4396 0.032 Uiso 1 1 calc R . .
C10 C 0.6667(15) -0.4899(13) 0.3154(8) 0.030(2) Uani 1 1 d . . .
H10 H 0.6762 -0.5879 0.3226 0.035 Uiso 1 1 calc R . .
C11 C 0.5534(13) -0.4555(11) 0.2352(8) 0.0242(19) Uani 1 1 d . . .
H11 H 0.4863 -0.5313 0.1876 0.029 Uiso 1 1 calc R . .
C12 C 0.5395(11) -0.3131(10) 0.2254(6) 0.0179(16) Uani 1 1 d . . .
C13 C 0.4185(12) -0.2756(10) 0.1401(7) 0.0204(17) Uani 1 1 d . . .
H13A H 0.3269 -0.3558 0.1115 0.024 Uiso 1 1 calc R . .
H13B H 0.3588 -0.1864 0.1605 0.024 Uiso 1 1 calc R . .
C14 C 0.5151(12) -0.2514(10) 0.0673(7) 0.0203(17) Uani 1 1 d . . .
H14A H 0.4304 -0.2295 0.0122 0.024 Uiso 1 1 calc R . .
H14B H 0.6007 -0.1665 0.0942 0.024 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2900 2.4600 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Hg Hg -2.3890 9.2270 '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 Hg1 Br1 129.8(2) . .
N1 Hg1 Br3 105.8(2) . .
Br1 Hg1 Br3 123.40(4) . .
N1 Hg1 Br2 91.2(2) . .
Br1 Hg1 Br2 96.45(3) . .
Br3 Hg1 Br2 91.70(3) . .
N2 Hg2 Br4 129.1(2) . .
N2 Hg2 Br2 107.7(2) . 1_655
Br4 Hg2 Br2 121.33(4) . 1_655
N2 Hg2 Br3 94.64(19) . .
Br4 Hg2 Br3 95.94(3) . .
Br2 Hg2 Br3 92.48(3) 1_655 .
Hg2 Br2 Hg1 95.10(3) 1_455 .
Hg1 Br3 Hg2 94.52(3) . .
C7 O1 H01A 109.5 . .
C7 O1 H01B 109.6 . .
H01A O1 H01B 104.9 . .
C14 O2 H02A 109.5 . .
C14 O2 H02B 109.5 . .
H02A O2 H02B 97.6 . .
C1 N1 C5 120.0(9) . .
C1 N1 Hg1 116.8(7) . .
C5 N1 Hg1 123.2(6) . .
C8 N2 C12 120.4(8) . .
C8 N2 Hg2 116.2(6) . .
C12 N2 Hg2 123.3(6) . .
N1 C1 C2 121.5(11) . .
N1 C1 H1A 119.3 . .
C2 C1 H1A 119.3 . .
C3 C2 C1 119.6(11) . .
C3 C2 H2A 120.2 . .
C1 C2 H2A 120.2 . .
C2 C3 C4 118.8(10) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C3 C4 C5 120.5(11) . .
C3 C4 H4 119.7 . .
C5 C4 H4 119.7 . .
N1 C5 C4 119.6(10) . .
N1 C5 C6 119.1(8) . .
C4 C5 C6 121.3(9) . .
C5 C6 C7 113.2(8) . .
C5 C6 H6A 108.9 . .
C7 C6 H6A 108.9 . .
C5 C6 H6B 108.9 . .
C7 C6 H6B 108.9 . .
H6A C6 H6B 107.7 . .
O1 C7 C6 109.4(8) . .
O1 C7 H7A 109.8 . .
C6 C7 H7A 109.8 . .
O1 C7 H7B 109.8 . .
C6 C7 H7B 109.8 . .
H7A C7 H7B 108.2 . .
N2 C8 C9 123.2(10) . .
N2 C8 H8 118.4 . .
C9 C8 H8 118.4 . .
C8 C9 C10 117.6(10) . .
C8 C9 H9 121.2 . .
C10 C9 H9 121.2 . .
C9 C10 C11 118.3(10) . .
C9 C10 H10 120.9 . .
C11 C10 H10 120.9 . .
C12 C11 C10 120.6(10) . .
C12 C11 H11 119.7 . .
C10 C11 H11 119.7 . .
N2 C12 C11 119.9(9) . .
N2 C12 C13 119.2(8) . .
C11 C12 C13 120.9(9) . .
C14 C13 C12 112.2(7) . .
C14 C13 H13A 109.2 . .
C12 C13 H13A 109.2 . .
C14 C13 H13B 109.2 . .
C12 C13 H13B 109.2 . .
H13A C13 H13B 107.9 . .
O2 C14 C13 111.0(8) . .
O2 C14 H14A 109.4 . .
C13 C14 H14A 109.4 . .
O2 C14 H14B 109.4 . .
C13 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.253(8) .
Hg1 Br1 2.4815(11) .
Hg1 Br3 2.5812(10) .
Hg1 Br2 2.9325(10) .
Hg2 N2 2.246(8) .
Hg2 Br4 2.4930(10) .
Hg2 Br2 2.5879(10) 1_655
Hg2 Br3 2.9063(10) .
Br2 Hg2 2.5879(10) 1_455
O1 C7 1.416(11) .
O1 H01A 0.8400 .
O1 H01B 0.8400 .
O2 C14 1.425(12) .
O2 H02A 0.8400 .
O2 H02B 0.8400 .
N1 C1 1.349(14) .
N1 C5 1.367(12) .
N2 C8 1.337(12) .
N2 C12 1.353(11) .
C1 C2 1.383(16) .
C1 H1A 0.9500 .
C2 C3 1.377(19) .
C2 H2A 0.9500 .
C3 C4 1.387(18) .
C3 H3 0.9500 .
C4 C5 1.390(14) .
C4 H4 0.9500 .
C5 C6 1.502(14) .
C6 C7 1.533(14) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.390(14) .
C8 H8 0.9500 .
C9 C10 1.404(16) .
C9 H9 0.9500 .
C10 C11 1.415(15) .
C10 H10 0.9500 .
C11 C12 1.378(13) .
C11 H11 0.9500 .
C12 C13 1.509(13) .
C13 C14 1.501(12) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
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
N1 Hg1 Br2 Hg2 115.2(2) . 1_455
Br1 Hg1 Br2 Hg2 -15.08(4) . 1_455
Br3 Hg1 Br2 Hg2 -138.97(4) . 1_455
N1 Hg1 Br3 Hg2 -95.5(2) . .
Br1 Hg1 Br3 Hg2 73.91(5) . .
Br2 Hg1 Br3 Hg2 172.78(3) . .
N2 Hg2 Br3 Hg1 -113.1(2) . .
Br4 Hg2 Br3 Hg1 17.03(4) . .
Br2 Hg2 Br3 Hg1 138.88(4) 1_655 .
Br1 Hg1 N1 C1 179.8(6) . .
Br3 Hg1 N1 C1 -11.7(8) . .
Br2 Hg1 N1 C1 80.4(7) . .
Br1 Hg1 N1 C5 0.4(8) . .
Br3 Hg1 N1 C5 169.0(7) . .
Br2 Hg1 N1 C5 -99.0(7) . .
Br4 Hg2 N2 C8 178.4(6) . .
Br2 Hg2 N2 C8 14.1(7) 1_655 .
Br3 Hg2 N2 C8 -80.1(7) . .
Br4 Hg2 N2 C12 -3.1(8) . .
Br2 Hg2 N2 C12 -167.5(6) 1_655 .
Br3 Hg2 N2 C12 98.4(7) . .
C5 N1 C1 C2 1.1(15) . .
Hg1 N1 C1 C2 -178.3(8) . .
N1 C1 C2 C3 -1.7(17) . .
C1 C2 C3 C4 1.2(17) . .
C2 C3 C4 C5 -0.1(16) . .
C1 N1 C5 C4 0.0(14) . .
Hg1 N1 C5 C4 179.4(7) . .
C1 N1 C5 C6 -179.7(9) . .
Hg1 N1 C5 C6 -0.3(11) . .
C3 C4 C5 N1 -0.5(15) . .
C3 C4 C5 C6 179.1(9) . .
N1 C5 C6 C7 -79.1(10) . .
C4 C5 C6 C7 101.2(11) . .
C5 C6 C7 O1 -58.7(11) . .
C12 N2 C8 C9 0.3(14) . .
Hg2 N2 C8 C9 178.8(8) . .
N2 C8 C9 C10 0.8(15) . .
C8 C9 C10 C11 -0.8(15) . .
C9 C10 C11 C12 -0.3(15) . .
C8 N2 C12 C11 -1.5(13) . .
Hg2 N2 C12 C11 -179.9(7) . .
C8 N2 C12 C13 179.7(8) . .
Hg2 N2 C12 C13 1.4(11) . .
C10 C11 C12 N2 1.5(14) . .
C10 C11 C12 C13 -179.8(9) . .
N2 C12 C13 C14 79.5(10) . .
C11 C12 C13 C14 -99.3(10) . .
C12 C13 C14 O2 57.8(10) . .
