#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:21:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179965 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/59/7025970.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_7025970
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 Hg2 I4 N2 O2'
_chemical_formula_weight         1155.11
_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                101.358(2)
_cell_angle_beta                 99.013(2)
_cell_angle_gamma                90.974(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2332(2)
_cell_length_b                   9.5688(2)
_cell_length_c                   15.3779(3)
_cell_measurement_reflns_used    8238
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.7134
_cell_measurement_theta_min      3.3291
_cell_volume                     1171.67(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.881
_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  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13453
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.80
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    18.366
_exptl_absorpt_correction_T_max  0.1367
_exptl_absorpt_correction_T_min  0.0793
_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    3.274
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.897
_refine_diff_density_min         -3.656
_refine_diff_density_rms         0.395
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0497
_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)+(0.0847P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1280
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                5984
_reflns_number_total             7673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00085j.txt
_cod_data_source_block           3
_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_original_cell_volume        1171.67(4)
_cod_database_code               7025970
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 0.14016(4) 0.14745(3) 0.28206(2) 0.03008(9) Uani 1 1 d . . .
Hg2 Hg 0.63964(4) 0.03204(3) 0.28447(2) 0.02867(9) Uani 1 1 d . . .
I1 I -0.01467(7) -0.04697(6) 0.14663(4) 0.03185(13) Uani 1 1 d . . .
I2 I -0.10989(6) 0.17396(6) 0.41341(3) 0.02758(12) Uani 1 1 d . . .
I3 I 0.38652(6) 0.09338(6) 0.41133(3) 0.02834(12) Uani 1 1 d . . .
I4 I 0.49056(7) 0.13896(6) 0.14802(4) 0.02995(13) Uani 1 1 d . . .
O1 O 0.1188(8) 0.4272(7) 0.0429(4) 0.0351(14) Uani 1 1 d . . .
H01A H 0.1642 0.3918 -0.0011 0.053 Uiso 0.50 1 calc PR A 1
H01B H 0.0447 0.4645 0.0123 0.053 Uiso 0.50 1 d PR A 2
O2 O 0.6171(8) -0.3974(7) 0.0442(4) 0.0359(14) Uani 1 1 d . . .
H02A H 0.6803 -0.3855 0.0081 0.054 Uiso 0.50 1 calc PR B 1
H02B H 0.5469 -0.4516 0.0066 0.054 Uiso 0.50 1 d PR B 2
N1 N 0.1587(9) 0.3905(7) 0.2912(5) 0.0265(14) Uani 1 1 d . . .
N2 N 0.6538(8) -0.2041(7) 0.2909(4) 0.0221(12) Uani 1 1 d . . .
C1 C 0.2611(14) 0.4635(10) 0.3641(7) 0.041(2) Uani 1 1 d . . .
H1 H 0.3228 0.4135 0.4046 0.050 Uiso 1 1 calc R . .
C2 C 0.2763(14) 0.6147(11) 0.3799(8) 0.044(3) Uani 1 1 d . . .
H2 H 0.3463 0.6666 0.4316 0.053 Uiso 1 1 calc R . .
C3 C 0.1900(15) 0.6837(10) 0.3208(8) 0.050(3) Uani 1 1 d . . .
H3 H 0.2011 0.7847 0.3299 0.060 Uiso 1 1 calc R . .
C4 C 0.0880(15) 0.6090(10) 0.2486(8) 0.043(2) Uani 1 1 d . . .
H4 H 0.0267 0.6588 0.2079 0.051 Uiso 1 1 calc R . .
C5 C 0.0705(11) 0.4589(8) 0.2324(6) 0.0275(16) Uani 1 1 d . . .
C6 C -0.0426(10) 0.3758(9) 0.1526(6) 0.0271(16) Uani 1 1 d . . .
H6A H -0.1275 0.4389 0.1314 0.033 Uiso 1 1 calc R . .
H6B H -0.0993 0.2970 0.1709 0.033 Uiso 1 1 calc R . .
C7 C 0.0467(11) 0.3147(10) 0.0763(6) 0.0298(17) Uani 1 1 d . . .
H7A H 0.1340 0.2537 0.0974 0.036 Uiso 1 1 calc R . .
H7B H -0.0315 0.2546 0.0271 0.036 Uiso 1 1 calc R . .
C8 C 0.7562(11) -0.2345(9) 0.3620(6) 0.0301(17) Uani 1 1 d . . .
H8 H 0.8183 -0.1578 0.4031 0.036 Uiso 1 1 calc R . .
C9 C 0.7755(12) -0.3729(10) 0.3784(7) 0.0340(19) Uani 1 1 d . . .
H9 H 0.8478 -0.3904 0.4293 0.041 Uiso 1 1 calc R . .
C10 C 0.6843(13) -0.4828(10) 0.3170(7) 0.037(2) Uani 1 1 d . . .
H10 H 0.6942 -0.5785 0.3250 0.044 Uiso 1 1 calc R . .
C11 C 0.5778(11) -0.4529(8) 0.2435(6) 0.0275(16) Uani 1 1 d . . .
H11 H 0.5141 -0.5281 0.2019 0.033 Uiso 1 1 calc R . .
C12 C 0.5652(10) -0.3117(8) 0.2312(6) 0.0239(15) Uani 1 1 d . . .
C13 C 0.4532(9) -0.2784(8) 0.1526(5) 0.0232(14) Uani 1 1 d . . .
H13A H 0.4008 -0.1875 0.1716 0.028 Uiso 1 1 calc R . .
H13B H 0.3649 -0.3546 0.1314 0.028 Uiso 1 1 calc R . .
C14 C 0.5457(10) -0.2660(9) 0.0750(5) 0.0262(15) Uani 1 1 d . . .
H14A H 0.4686 -0.2407 0.0250 0.031 Uiso 1 1 calc R . .
H14B H 0.6333 -0.1891 0.0957 0.031 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'
I I -0.4740 1.8120 '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 I1 127.14(18) . .
N1 Hg1 I3 105.45(19) . .
I1 Hg1 I3 124.82(2) . .
N1 Hg1 I2 92.38(17) . .
I1 Hg1 I2 100.88(2) . .
I3 Hg1 I2 91.442(18) . .
N2 Hg2 I4 126.52(16) . .
N2 Hg2 I2 106.31(17) . 1_655
I4 Hg2 I2 124.02(2) . 1_655
N2 Hg2 I3 94.97(16) . .
I4 Hg2 I3 99.554(19) . .
I2 Hg2 I3 92.301(18) 1_655 .
Hg2 I2 Hg1 93.438(18) 1_455 .
Hg1 I3 Hg2 94.742(18) . .
C7 O1 H01A 109.5 . .
C7 O1 H01B 109.5 . .
H01A O1 H01B 94.6 . .
C14 O2 H02A 109.5 . .
C14 O2 H02B 109.5 . .
H02A O2 H02B 96.5 . .
C5 N1 C1 121.1(8) . .
C5 N1 Hg1 124.2(5) . .
C1 N1 Hg1 114.6(7) . .
C12 N2 C8 119.2(7) . .
C12 N2 Hg2 124.8(5) . .
C8 N2 Hg2 116.0(5) . .
N1 C1 C2 120.0(11) . .
N1 C1 H1 120.0 . .
C2 C1 H1 120.0 . .
C3 C2 C1 119.2(11) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.9(9) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 121.6(10) . .
C3 C4 H4 119.2 . .
C5 C4 H4 119.2 . .
N1 C5 C4 118.2(9) . .
N1 C5 C6 120.1(7) . .
C4 C5 C6 121.7(8) . .
C5 C6 C7 112.6(7) . .
C5 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C5 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
O1 C7 C6 110.5(7) . .
O1 C7 H7A 109.6 . .
C6 C7 H7A 109.6 . .
O1 C7 H7B 109.6 . .
C6 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
N2 C8 C9 123.7(8) . .
N2 C8 H8 118.2 . .
C9 C8 H8 118.2 . .
C10 C9 C8 116.9(9) . .
C10 C9 H9 121.5 . .
C8 C9 H9 121.5 . .
C9 C10 C11 120.0(8) . .
C9 C10 H10 120.0 . .
C11 C10 H10 120.0 . .
C10 C11 C12 119.9(8) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
N2 C12 C11 120.3(8) . .
N2 C12 C13 119.2(7) . .
C11 C12 C13 120.5(7) . .
C12 C13 C14 111.8(7) . .
C12 C13 H13A 109.3 . .
C14 C13 H13A 109.3 . .
C12 C13 H13B 109.3 . .
C14 C13 H13B 109.3 . .
H13A C13 H13B 107.9 . .
O2 C14 C13 110.4(7) . .
O2 C14 H14A 109.6 . .
C13 C14 H14A 109.6 . .
O2 C14 H14B 109.6 . .
C13 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.303(7) .
Hg1 I1 2.6429(6) .
Hg1 I3 2.7406(6) .
Hg1 I2 3.0824(6) .
Hg2 N2 2.285(6) .
Hg2 I4 2.6528(6) .
Hg2 I2 2.7553(6) 1_655
Hg2 I3 3.0591(6) .
I2 Hg2 2.7553(6) 1_455
O1 C7 1.437(11) .
O1 H01A 0.8400 .
O1 H01B 0.8400 .
O2 C14 1.424(10) .
O2 H02A 0.8400 .
O2 H02B 0.8400 .
N1 C5 1.348(11) .
N1 C1 1.353(12) .
N2 C12 1.351(10) .
N2 C8 1.355(11) .
C1 C2 1.419(14) .
C1 H1 0.9500 .
C2 C3 1.348(18) .
C2 H2 0.9500 .
C3 C4 1.350(17) .
C3 H3 0.9500 .
C4 C5 1.409(11) .
C4 H4 0.9500 .
C5 C6 1.495(13) .
C6 C7 1.509(12) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.403(11) .
C8 H8 0.9500 .
C9 C10 1.386(14) .
C9 H9 0.9500 .
C10 C11 1.398(14) .
C10 H10 0.9500 .
C11 C12 1.404(10) .
C11 H11 0.9500 .
C12 C13 1.492(11) .
C13 C14 1.535(11) .
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 I2 Hg2 114.38(19) . 1_455
I1 Hg1 I2 Hg2 -14.19(2) . 1_455
I3 Hg1 I2 Hg2 -140.09(2) . 1_455
N1 Hg1 I3 Hg2 -92.84(17) . .
I1 Hg1 I3 Hg2 69.95(3) . .
I2 Hg1 I3 Hg2 174.283(17) . .
N2 Hg2 I3 Hg1 -113.33(16) . .
I4 Hg2 I3 Hg1 15.01(2) . .
I2 Hg2 I3 Hg1 140.07(2) 1_655 .
I1 Hg1 N1 C5 10.3(7) . .
I3 Hg1 N1 C5 172.5(6) . .
I2 Hg1 N1 C5 -95.3(6) . .
I1 Hg1 N1 C1 -172.9(6) . .
I3 Hg1 N1 C1 -10.7(7) . .
I2 Hg1 N1 C1 81.5(6) . .
I4 Hg2 N2 C12 -11.1(7) . .
I2 Hg2 N2 C12 -171.5(6) 1_655 .
I3 Hg2 N2 C12 94.7(6) . .
I4 Hg2 N2 C8 170.9(5) . .
I2 Hg2 N2 C8 10.5(6) 1_655 .
I3 Hg2 N2 C8 -83.3(6) . .
C5 N1 C1 C2 0.4(13) . .
Hg1 N1 C1 C2 -176.6(7) . .
N1 C1 C2 C3 -1.2(15) . .
C1 C2 C3 C4 1.5(16) . .
C2 C3 C4 C5 -0.9(16) . .
C1 N1 C5 C4 0.2(12) . .
Hg1 N1 C5 C4 176.8(6) . .
C1 N1 C5 C6 -179.7(8) . .
Hg1 N1 C5 C6 -3.0(10) . .
C3 C4 C5 N1 0.0(14) . .
C3 C4 C5 C6 179.9(9) . .
N1 C5 C6 C7 -81.3(9) . .
C4 C5 C6 C7 98.8(9) . .
C5 C6 C7 O1 -63.7(9) . .
C12 N2 C8 C9 -0.5(12) . .
Hg2 N2 C8 C9 177.6(7) . .
N2 C8 C9 C10 0.5(14) . .
C8 C9 C10 C11 -0.7(14) . .
C9 C10 C11 C12 0.9(14) . .
C8 N2 C12 C11 0.7(11) . .
Hg2 N2 C12 C11 -177.2(6) . .
C8 N2 C12 C13 -179.7(7) . .
Hg2 N2 C12 C13 2.4(10) . .
C10 C11 C12 N2 -0.9(12) . .
C10 C11 C12 C13 179.5(8) . .
N2 C12 C13 C14 83.5(9) . .
C11 C12 C13 C14 -97.0(8) . .
C12 C13 C14 O2 61.1(8) . .
