#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100728.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_1100728
loop_
_publ_author_name
'Tara J. Burchell'
'Richard J. Puddephatt'
_publ_section_title
;

Self-Assembly of Chiral Coordination Polymers and Macrocycles: A Metal

Template Effect on the Polymer-Macrocycle Equilibrium

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3718
_journal_page_last               3730
_journal_paper_doi               10.1021/ic050097w
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C34.25 H27 Cl4.5 Hg I2 N4 O2'
_chemical_formula_weight         1140.51
_chemical_name_systematic
; 

 ? 

;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.856(4)
_cell_length_b                   15.847(3)
_cell_length_c                   23.865(5)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.55
_cell_volume                     7830(3)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'phiω scans'
_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  0.057
_diffrn_reflns_av_sigmaI/netI    0.0719
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32703
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    5.851
_exptl_absorpt_correction_T_max  0.6680
_exptl_absorpt_correction_T_min  0.4067
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.935
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             4312
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         3.039
_refine_diff_density_min         -2.320
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         6894
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1469
_refine_ls_R_factor_gt           0.0740
_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)+(0.1030P)²+150.7700P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1917
_refine_ls_wR_factor_ref         0.2271
_reflns_number_gt                3577
_reflns_number_total             6894
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050097wsi20050217_082525_05.cif
_cod_data_source_block           3c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C34.25 H27 Cl4.50 Hg I2 N4 O2'
_cod_database_code               1100728
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_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 0.52001(3) 1.21116(5) -0.48837(2) 0.0828(3) Uani 1 1 d . . .
I1 I 0.50941(6) 1.37636(8) -0.47671(5) 0.0896(4) Uani 1 1 d . . .
I2 I 0.59041(7) 1.07246(12) -0.49635(5) 0.1268(7) Uani 1 1 d . . .
N1 N 0.4585(6) 1.1705(8) -0.4105(5) 0.069(3) Uani 1 1 d . . .
C1 C 0.4808(8) 1.1152(11) -0.3723(7) 0.085(5) Uani 1 1 d . . .
H1A H 0.5191 1.0851 -0.3776 0.102 Uiso 1 1 calc R . .
C2 C 0.4520(8) 1.0989(10) -0.3258(6) 0.075(4) Uani 1 1 d . . .
H2A H 0.4703 1.0585 -0.2991 0.090 Uiso 1 1 calc R . .
C3 C 0.3958(6) 1.1408(9) -0.3166(6) 0.058(3) Uani 1 1 d . . .
C4 C 0.3732(8) 1.1972(11) -0.3551(7) 0.081(5) Uani 1 1 d . . .
H4A H 0.3348 1.2277 -0.3510 0.097 Uiso 1 1 calc R . .
C5 C 0.4057(8) 1.2111(10) -0.4012(6) 0.078(5) Uani 1 1 d . . .
H5A H 0.3891 1.2525 -0.4279 0.093 Uiso 1 1 calc R . .
C6 C 0.3643(6) 1.1185(10) -0.2641(6) 0.061(4) Uani 1 1 d . . .
O1 O 0.3851(5) 1.0600(6) -0.2334(4) 0.067(3) Uani 1 1 d . . .
N2 N 0.3154(5) 1.1682(8) -0.2531(5) 0.063(3) Uani 1 1 d . . .
H2B H 0.2993 1.2058 -0.2781 0.076 Uiso 1 1 calc R . .
C7 C 0.2890(7) 1.1596(10) -0.1997(7) 0.069(4) Uani 1 1 d . . .
C8 C 0.3203(9) 1.2075(10) -0.1520(8) 0.079(5) Uani 1 1 d . . .
H8A H 0.3562 1.2427 -0.1565 0.095 Uiso 1 1 calc R . .
C9 C 0.2979(11) 1.2016(12) -0.1013(8) 0.101(6) Uani 1 1 d . . .
H9A H 0.3181 1.2332 -0.0703 0.121 Uiso 1 1 calc R . .
C10 C 0.2458(9) 1.1499(13) -0.0941(6) 0.095(6) Uani 1 1 d D . .
C11 C 0.2239(9) 1.1418(13) -0.0406(8) 0.127(8) Uani 1 1 d D . .
H11A H 0.2453 1.1720 -0.0094 0.152 Uiso 1 1 calc R . .
C12 C 0.1720(9) 1.0907(15) -0.0329(10) 0.158(12) Uani 1 1 d D . .
H12A H 0.1580 1.0857 0.0033 0.190 Uiso 1 1 calc R . .
C13 C 0.1404(9) 1.0466(18) -0.0786(8) 0.163(13) Uani 1 1 d D . .
H13A H 0.1050 1.0111 -0.0732 0.196 Uiso 1 1 calc R . .
C14 C 0.1602(7) 1.0539(15) -0.1323(8) 0.123(8) Uani 1 1 d D . .
H14A H 0.1374 1.0253 -0.1636 0.148 Uiso 1 1 calc R . .
C15 C 0.2142(7) 1.1042(11) -0.1397(7) 0.089(5) Uani 1 1 d D . .
C16 C 0.2381(7) 1.1109(11) -0.1942(7) 0.077(5) Uani 1 1 d . . .
C17 C 0.2048(7) 1.0591(12) -0.2437(7) 0.075(4) Uani 1 1 d . . .
C18 C 0.1489(8) 1.0925(13) -0.2779(8) 0.089(5) Uani 1 1 d . . .
C19 C 0.1228(7) 1.1718(14) -0.2660(7) 0.089(5) Uani 1 1 d . . .
H19A H 0.1440 1.2067 -0.2371 0.107 Uiso 1 1 calc R . .
C20 C 0.0646(10) 1.1986(17) -0.2976(10) 0.117(8) Uani 1 1 d . . .
H20A H 0.0454 1.2508 -0.2893 0.141 Uiso 1 1 calc R . .
C21 C 0.0358(10) 1.148(2) -0.3409(11) 0.120(9) Uani 1 1 d . . .
H21A H -0.0027 1.1667 -0.3626 0.144 Uiso 1 1 calc R . .
C22 C 0.0612(10) 1.0729(18) -0.3529(10) 0.123(8) Uani 1 1 d . . .
H22A H 0.0396 1.0407 -0.3831 0.148 Uiso 1 1 calc R . .
C23 C 0.1191(9) 1.0387(15) -0.3226(8) 0.096(6) Uani 1 1 d . . .
C24 C 0.1452(9) 0.9581(13) -0.3323(8) 0.095(6) Uani 1 1 d . . .
H24A H 0.1257 0.9239 -0.3623 0.114 Uiso 1 1 calc R . .
C25 C 0.1978(9) 0.9300(12) -0.2988(8) 0.094(6) Uani 1 1 d . . .
H25A H 0.2153 0.8760 -0.3054 0.113 Uiso 1 1 calc R . .
C26 C 0.2268(8) 0.9804(12) -0.2539(7) 0.076(4) Uani 1 1 d . . .
N3 N 0.2797(6) 0.9442(8) -0.2173(5) 0.072(3) Uani 1 1 d . . .
H3A H 0.3163 0.9724 -0.2129 0.087 Uiso 1 1 calc R . .
C27 C 0.2776(7) 0.8720(10) -0.1898(6) 0.060(4) Uani 1 1 d . . .
O2 O 0.2318(5) 0.8225(7) -0.1988(4) 0.072(3) Uani 1 1 d . . .
C28 C 0.3340(6) 0.8555(9) -0.1462(5) 0.058(4) Uani 1 1 d . . .
C29 C 0.3848(9) 0.9063(11) -0.1347(7) 0.098(6) Uani 1 1 d . . .
H29A H 0.3874 0.9576 -0.1548 0.117 Uiso 1 1 calc R . .
C30 C 0.4342(11) 0.8829(13) -0.0924(8) 0.119(8) Uani 1 1 d . . .
H30A H 0.4709 0.9186 -0.0859 0.143 Uiso 1 1 calc R . .
C31 C 0.3837(7) 0.7642(10) -0.0750(6) 0.068(4) Uani 1 1 d . . .
H31A H 0.3829 0.7127 -0.0548 0.082 Uiso 1 1 calc R . .
C32 C 0.3325(7) 0.7807(10) -0.1171(6) 0.069(4) Uani 1 1 d . . .
H32A H 0.2980 0.7418 -0.1252 0.083 Uiso 1 1 calc R . .
N4 N 0.4331(6) 0.8155(9) -0.0616(5) 0.079(4) Uani 1 1 d . . .
C50 C 0.2257(11) 1.4153(15) -0.5137(8) 0.169(12) Uani 1 1 d D A 1
H50C H 0.2212 1.4674 -0.4916 0.203 Uiso 1 1 calc R A 1
H50D H 0.1826 1.3885 -0.5210 0.203 Uiso 1 1 calc R A 1
Cl2 Cl 0.2537(5) 1.4407(5) -0.5776(3) 0.178(3) Uani 1 1 d D A 1
Cl1 Cl 0.2780(6) 1.3484(7) -0.4762(6) 0.283(7) Uani 1 1 d D A 1
C60 C 0.6290(9) 0.9005(13) -0.1721(12) 0.163(11) Uani 1 1 d D . .
H60A H 0.6514 0.9050 -0.2062 0.196 Uiso 1 1 calc R . .
H60B H 0.6336 0.9547 -0.1514 0.196 Uiso 1 1 calc R . .
Cl3 Cl 0.5487(5) 0.8762(6) -0.1901(7) 0.282(7) Uani 1 1 d D . .
Cl4 Cl 0.6606(6) 0.8195(8) -0.1300(5) 0.261(6) Uani 1 1 d D . .
C70 C 0.0000 0.903(4) -0.2500 0.18(3) Uiso 0.50 2 d SPD . .
H70A H -0.0364 0.9411 -0.2449 0.215 Uiso 0.50 1 calc PR . .
H70B H 0.0364 0.9411 -0.2551 0.215 Uiso 0.50 1 calc PR . .
Cl5 Cl -0.0210(7) 0.8696(9) -0.3162(6) 0.146(4) Uiso 0.50 1 d PD . .
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'
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'
Cl Cl 0.1484 0.1585 '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
_geom_angle_publ_flag
N4 Hg1 N1 95.0(4) 6_575 . ?
N4 Hg1 I1 100.7(3) 6_575 . ?
N1 Hg1 I1 97.0(3) . . ?
N4 Hg1 I2 100.2(3) 6_575 . ?
N1 Hg1 I2 100.3(3) . . ?
I1 Hg1 I2 151.45(5) . . ?
C1 N1 C5 116.4(13) . . ?
C1 N1 Hg1 121.7(10) . . ?
C5 N1 Hg1 121.4(10) . . ?
N1 C1 C2 123.0(14) . . ?
C1 C2 C3 120.5(14) . . ?
C4 C3 C2 116.8(13) . . ?
C4 C3 C6 124.9(13) . . ?
C2 C3 C6 118.3(13) . . ?
C3 C4 C5 119.4(14) . . ?
N1 C5 C4 124.0(13) . . ?
O1 C6 N2 123.4(13) . . ?
O1 C6 C3 120.6(13) . . ?
N2 C6 C3 116.0(13) . . ?
C6 N2 C7 119.6(12) . . ?
C16 C7 N2 122.1(15) . . ?
C16 C7 C8 120.8(15) . . ?
N2 C7 C8 117.1(13) . . ?
C9 C8 C7 119.6(17) . . ?
C8 C9 C10 120.9(18) . . ?
C9 C10 C15 120.6(14) . . ?
C9 C10 C11 120.6(17) . . ?
C15 C10 C11 118.8(18) . . ?
C12 C11 C10 121.1(19) . . ?
C11 C12 C13 120(2) . . ?
C12 C13 C14 121(2) . . ?
C13 C14 C15 119.3(18) . . ?
C10 C15 C14 120.2(16) . . ?
C10 C15 C16 118.5(13) . . ?
C14 C15 C16 121.3(15) . . ?
C7 C16 C15 119.7(15) . . ?
C7 C16 C17 121.6(14) . . ?
C15 C16 C17 118.6(14) . . ?
C26 C17 C18 120.1(17) . . ?
C26 C17 C16 119.8(14) . . ?
C18 C17 C16 120.0(17) . . ?
C19 C18 C17 121.2(19) . . ?
C19 C18 C23 122.1(17) . . ?
C17 C18 C23 116.6(18) . . ?
C18 C19 C20 119(2) . . ?
C21 C20 C19 119(2) . . ?
C22 C21 C20 122(2) . . ?
C21 C22 C23 124(3) . . ?
C24 C23 C22 125(2) . . ?
C24 C23 C18 120.8(16) . . ?
C22 C23 C18 114(2) . . ?
C25 C24 C23 120.0(19) . . ?
C24 C25 C26 120.3(19) . . ?
C17 C26 C25 122.1(16) . . ?
C17 C26 N3 120.4(15) . . ?
C25 C26 N3 117.5(16) . . ?
C27 N3 C26 125.2(13) . . ?
O2 C27 N3 122.4(13) . . ?
O2 C27 C28 122.4(13) . . ?
N3 C27 C28 115.2(13) . . ?
C29 C28 C32 118.8(14) . . ?
C29 C28 C27 125.2(14) . . ?
C32 C28 C27 116.0(12) . . ?
C28 C29 C30 119.1(16) . . ?
N4 C30 C29 124.2(17) . . ?
N4 C31 C32 124.4(14) . . ?
C28 C32 C31 117.5(13) . . ?
C30 N4 C31 115.8(14) . . ?
C30 N4 Hg1 119.5(11) . 6_576 ?
C31 N4 Hg1 124.6(11) . 6_576 ?
Cl1 C50 Cl2 110.1(12) . . ?
Cl4 C60 Cl3 105.8(11) . . ?
Cl5 C70 Cl5 143(4) . 2_554 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Hg1 N4 2.400(13) 6_575 ?
Hg1 N1 2.467(12) . ?
Hg1 I1 2.6447(17) . ?
Hg1 I2 2.6628(16) . ?
N1 C1 1.309(18) . ?
N1 C5 1.317(18) . ?
C1 C2 1.35(2) . ?
C2 C3 1.386(19) . ?
C3 C4 1.328(19) . ?
C3 C6 1.526(19) . ?
C4 C5 1.38(2) . ?
C6 O1 1.227(16) . ?
C6 N2 1.339(17) . ?
N2 C7 1.454(18) . ?
C7 C16 1.33(2) . ?
C7 C8 1.46(2) . ?
C8 C9 1.35(2) . ?
C9 C10 1.39(3) . ?
C10 C15 1.404(14) . ?
C10 C11 1.411(14) . ?
C11 C12 1.382(15) . ?
C12 C13 1.392(15) . ?
C13 C14 1.399(14) . ?
C14 C15 1.407(14) . ?
C15 C16 1.45(2) . ?
C16 C17 1.53(2) . ?
C17 C26 1.36(2) . ?
C17 C18 1.44(2) . ?
C18 C19 1.41(3) . ?
C18 C23 1.45(3) . ?
C19 C20 1.42(3) . ?
C20 C21 1.39(3) . ?
C21 C22 1.35(3) . ?
C22 C23 1.44(3) . ?
C23 C24 1.42(3) . ?
C24 C25 1.35(2) . ?
C25 C26 1.41(2) . ?
C26 N3 1.441(19) . ?
N3 C27 1.322(17) . ?
C27 O2 1.234(16) . ?
C27 C28 1.496(19) . ?
C28 C29 1.332(19) . ?
C28 C32 1.38(2) . ?
C29 C30 1.40(2) . ?
C30 N4 1.30(2) . ?
C31 N4 1.320(19) . ?
C31 C32 1.40(2) . ?
N4 Hg1 2.400(13) 6_576 ?
C50 Cl1 1.697(16) . ?
C50 Cl2 1.744(17) . ?
C60 Cl4 1.711(15) . ?
C60 Cl3 1.722(16) . ?
C70 Cl5 1.674(16) . ?
C70 Cl5 1.674(16) 2_554 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2B O2 0.88 2.02 2.828(16) 153.0 4_554
N3 H3A O1 0.88 2.10 2.925(16) 156.5 .
