#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/06/2210620.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210620
loop_
_publ_author_name
'Xue-Jie Tan'
'Li-Qiang Jin'
'Dian-Xiang Xing'
_publ_section_title
;Poly[N,N,N',N'-tetrakis[3-(methoxycarbonyl)propyl]ethylenediammonium
 [tetra-μ-iodo-hexaiodotetramercurate(II)]]
;
_journal_coeditor_code           HB2122
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2502
_journal_page_last               m2504
_journal_paper_doi               10.1107/S1600536806035380
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C18 H34 N2 O8) [Hg4 I10]'
_chemical_formula_moiety         'C18 H34 N2 O8 2+ , Hg4 I10'
_chemical_formula_sum            'C18 H34 Hg4 I10 N2 O8'
_chemical_formula_weight         2477.84
_chemical_name_systematic
;
Poly[N,N,N',N'-Tetrakis[3-(methoxycarbonyl)propyl]ethylenediammonium
[tetra-μ-iodo-hexaiodotetramercurate]]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.632(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.580(5)
_cell_length_b                   16.805(4)
_cell_length_c                   14.864(4)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      2.02
_cell_volume                     4561(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL/NT
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXTL/NT (Bruker, 2000)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0832
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11521
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    20.225
_exptl_absorpt_correction_T_max  0.290
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4280
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.659
_refine_diff_density_min         -1.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4237
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.990
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0369P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2702
_reflns_number_total             4237
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2122.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (14 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2210620
_cod_database_fobs_code          2210620
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0418(6) 0.3147(6) 0.2542(8) 0.030(3) Uani d . 1 . .
H H1A 0.0584 0.3684 0.2450 0.036 Uiso calc R 1 . .
H H1B 0.0643 0.2980 0.3154 0.036 Uiso calc R 1 . .
C C2 0.0500(8) 0.2954(7) 0.0891(8) 0.041(3) Uani d . 1 . .
H H2A 0.0883 0.3331 0.0829 0.050 Uiso calc R 1 . .
H H2B 0.0041 0.3242 0.0813 0.050 Uiso calc R 1 . .
C C3 0.0453(8) 0.2320(8) 0.0141(9) 0.051(4) Uani d . 1 . .
H H3A 0.0372 0.2576 -0.0454 0.061 Uiso calc R 1 . .
H H3B 0.0913 0.2032 0.0215 0.061 Uiso calc R 1 . .
C C4 -0.0151(9) 0.1755(8) 0.0185(9) 0.043(4) Uani d . 1 . .
C C5 0.1482(7) 0.2389(7) 0.2110(9) 0.038(3) Uani d . 1 . .
H H5A 0.1651 0.2180 0.1577 0.045 Uiso calc R 1 . .
H H5B 0.1754 0.2874 0.2294 0.045 Uiso calc R 1 . .
C C6 0.1641(8) 0.1806(7) 0.2858(8) 0.035(3) Uani d . 1 . .
H H6A 0.1546 0.2052 0.3415 0.042 Uiso calc R 1 . .
H H6B 0.2158 0.1675 0.2955 0.042 Uiso calc R 1 . .
C C7 0.1202(8) 0.1043(8) 0.2695(10) 0.043(4) Uani d . 1 . .
C C8 -0.0851(11) 0.0690(10) -0.0517(12) 0.084(6) Uani d U 1 . .
H H8A -0.0841 0.0314 -0.1000 0.127 Uiso calc R 1 . .
H H8B -0.1301 0.0985 -0.0640 0.127 Uiso calc R 1 . .
H H8C -0.0818 0.0412 0.0054 0.127 Uiso calc R 1 . .
C C9 0.1002(9) -0.0227(8) 0.3216(10) 0.061(5) Uani d . 1 . .
H H9A 0.1198 -0.0574 0.3714 0.092 Uiso calc R 1 . .
H H9B 0.1046 -0.0475 0.2647 0.092 Uiso calc R 1 . .
H H9C 0.0496 -0.0123 0.3225 0.092 Uiso calc R 1 . .
N N1 0.0661(5) 0.2593(5) 0.1844(6) 0.028(2) Uani d . 1 . .
H H10 0.0402 0.2132 0.1833 0.033 Uiso calc R 1 . .
Hg Hg1 0.3049(5) 0.0049(5) 0.5056(10) 0.090(2) Uani d PU 0.65(3) A 1
Hg Hg2 0.4016(8) 0.1094(6) 0.2486(10) 0.093(3) Uani d P 0.35(3) . 1
Hg Hg1A 0.2981(7) 0.0066(8) 0.4755(17) 0.080(3) Uani d P 0.35(3) A 2
Hg Hg2A 0.3863(5) 0.1011(3) 0.2299(6) 0.0817(15) Uani d P 0.65(3) . 2
I I1 0.25297(6) -0.13689(6) 0.50906(7) 0.0627(3) Uani d . 1 . .
I I2 0.31927(7) 0.15598(6) 0.50683(7) 0.0689(4) Uani d . 1 . .
I I4 0.30375(6) -0.01951(5) 0.26976(7) 0.0566(3) Uani d . 1 . .
I I3 0.47111(6) -0.04490(6) 0.60649(6) 0.0479(3) Uani d . 1 . .
I I5 0.37510(8) 0.25573(6) 0.25774(9) 0.0741(4) Uani d . 1 . .
O O1 -0.0239(7) 0.1233(6) -0.0461(7) 0.070(3) Uani d . 1 . .
O O2 -0.0559(6) 0.1789(5) 0.0742(7) 0.056(3) Uani d . 1 . .
O O3 0.1397(5) 0.0500(5) 0.3308(6) 0.045(2) Uani d . 1 . .
O O4 0.0735(7) 0.0951(6) 0.2010(8) 0.078(4) Uani d . 1 . .
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'
Hg Hg -2.3894 9.2266 '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'
O O 0.0106 0.0060 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C1 . 2 111.5(10) ?
N1 C1 H1A . . 109.3 ?
C1 C1 H1A 2 . 109.3 ?
N1 C1 H1B . . 109.3 ?
C1 C1 H1B 2 . 109.3 ?
H1A C1 H1B . . 108.0 ?
N1 C2 C3 . . 112.0(10) ?
N1 C2 H2A . . 109.2 ?
C3 C2 H2A . . 109.2 ?
N1 C2 H2B . . 109.2 ?
C3 C2 H2B . . 109.2 ?
H2A C2 H2B . . 107.9 ?
C4 C3 C2 . . 110.8(11) ?
C4 C3 H3A . . 109.5 ?
C2 C3 H3A . . 109.5 ?
C4 C3 H3B . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 108.1 ?
O2 C4 O1 . . 121.9(14) ?
O2 C4 C3 . . 124.7(12) ?
O1 C4 C3 . . 113.4(12) ?
C6 C5 N1 . . 113.1(10) ?
C6 C5 H5A . . 109.0 ?
N1 C5 H5A . . 109.0 ?
C6 C5 H5B . . 109.0 ?
N1 C5 H5B . . 109.0 ?
H5A C5 H5B . . 107.8 ?
C5 C6 C7 . . 114.6(12) ?
C5 C6 H6A . . 108.6 ?
C7 C6 H6A . . 108.6 ?
C5 C6 H6B . . 108.6 ?
C7 C6 H6B . . 108.6 ?
H6A C6 H6B . . 107.6 ?
O4 C7 O3 . . 124.2(13) ?
O4 C7 C6 . . 121.3(13) ?
O3 C7 C6 . . 114.3(13) ?
O1 C8 H8A . . 109.5 ?
O1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
O1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
O3 C9 H9A . . 109.5 ?
O3 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
O3 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C2 N1 C1 . . 111.0(9) ?
C2 N1 C5 . . 110.0(9) ?
C1 N1 C5 . . 111.3(9) ?
C2 N1 H10 . . 108.1 ?
C1 N1 H10 . . 108.1 ?
C5 N1 H10 . . 108.1 ?
I2 Hg1 I1 . . 163.6(3) y
I2 Hg1 I3 . . 99.3(3) y
I1 Hg1 I3 . . 94.6(3) y
I2 Hg1a I1 . . 154.8(10) y
I2 Hg1a I4 . . 106.5(8) y
I1 Hg1a I4 . . 97.3(5) y
I5 Hg2 I3 . 6 121.7(3) y
I5 Hg2 I4 . . 126.5(4) y
I3 Hg2 I4 6 . 100.0(4) y
I5 Hg2 I3 . 5_656 116.0(7) y
I3 Hg2 I3 6 5_656 89.4(3) y
I4 Hg2 I3 . 5_656 94.4(2) y
I5 Hg2a I4 . . 130.18(15) y
I5 Hg2a I3 . 6 120.32(14) y
I4 Hg2a I3 . 6 107.8(2) y
I5 Hg2a I3 . 5_656 103.6(2) y
I3 Hg2a I3 6 5_656 85.2(2) y
I4 Hg2a I3 . 5_656 92.0(2) y
Hg2a I4 Hg1a . . 103.6(4) ?
Hg2 I4 Hg1a . . 97.9(4) ?
Hg2a I3 Hg2 6_556 5_656 82.8(3) ?
Hg2 I3 Hg2 6_556 5_656 75.3(5) ?
Hg2a I3 Hg1 6_556 . 77.8(4) ?
Hg2 I3 Hg1 6_556 . 85.4(5) ?
Hg2 I3 Hg1 5_656 . 160.6(2) ?
C4 O1 C8 . . 117.5(12) ?
C7 O3 C9 . . 117.8(12) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.523(13) ?
C1 C1 2 1.54(2) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 N1 . 1.519(14) ?
C2 C3 . 1.533(18) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.482(19) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 O2 . 1.222(15) ?
C4 O1 . 1.287(15) ?
C5 C6 . 1.471(16) ?
C5 N1 . 1.542(16) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C7 . 1.515(17) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 O4 . 1.220(17) ?
C7 O3 . 1.294(15) ?
C8 O1 . 1.45(2) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 O3 . 1.418(16) ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
N1 H10 . 0.9100 ?
Hg1 I2 . 2.553(8) y
Hg1 I1 . 2.574(8) y
Hg1 I3 . 3.283(10) y
Hg1A I2 . 2.570(14) y
Hg1A I1 . 2.631(17) y
Hg1A I4 . 3.11(2) y
Hg2 I5 . 2.516(9) y
Hg2 I3 6 2.883(9) y
Hg2 I4 . 2.883(13) y
Hg2 I3 5_656 3.086(14) y
Hg2A I5 . 2.645(6) y
Hg2A I4 . 2.673(6) y
Hg2A I3 6 2.794(4) y
Hg2A I3 5_656 3.383(5) y
I3 Hg2A 6_556 2.794(4) ?
I3 Hg2 6_556 2.883(9) ?
I3 Hg2 5_656 3.086(14) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H10 O2 . 0.91 2.25 2.876(14) 125
N1 H10 O4 . 0.91 2.08 2.771(13) 132
C6 H6A O2 2 0.97 2.44 3.150(15) 129
