#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100733.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_1100733
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 H30 Hg1.5 I3 N4 O4'
_chemical_formula_weight         1240.20
_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                 103.28(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   34.840(7)
_cell_length_b                   13.241(3)
_cell_length_c                   16.423(3)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.70
_cell_volume                     7374(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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36959
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    8.799
_exptl_absorpt_correction_T_max  0.4182
_exptl_absorpt_correction_T_min  0.1777
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         6.482
_refine_diff_density_min         -8.406
_refine_diff_density_rms         0.510
_refine_ls_extinction_coef       0.00042(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6522
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1247
_refine_ls_R_factor_gt           0.0957
_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)+(0.1987P)²+508.2304P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.3016
_reflns_number_gt                4660
_reflns_number_total             6522
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050097wsi20050217_082525_10.cif
_cod_data_source_block           6c
_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 H30 Hg1.50 I3 N4 O4'
_cod_database_code               1100733
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 0.67090(2) 1.01529(6) 0.76464(5) 0.0268(3) Uani 1 1 d . . .
I2 I 0.66983(5) 0.98704(12) 0.92250(9) 0.0456(5) Uani 1 1 d . . .
I1 I 0.64274(5) 1.13855(11) 0.63700(9) 0.0405(5) Uani 1 1 d . . .
Hg2 Hg 0.2500 0.2500 0.5000 0.0836(7) Uani 1 2 d S . .
I3 I 0.26101(7) 0.31661(19) 0.36126(16) 0.0715(7) Uani 0.90 1 d P A 1
I3A I 0.2854(9) 0.389(2) 0.4206(19) 0.098(8) Uiso 0.10 1 d P A 2
N1 N 0.6511(5) 0.8500(12) 0.7029(10) 0.030(4) Uani 1 1 d . . .
N2 N 0.6190(4) 0.5505(12) 0.5090(9) 0.023(3) Uani 1 1 d . . .
H2A H 0.6267 0.6035 0.4845 0.027 Uiso 1 1 calc R . .
N3 N 0.6290(5) 0.6151(11) 0.2948(9) 0.023(3) Uani 1 1 d . . .
H3A H 0.6270 0.5864 0.2457 0.028 Uiso 1 1 calc R . .
N4 N 0.7670(5) 0.5286(14) 0.2686(11) 0.032(4) Uani 1 1 d . . .
O1 O 0.6159(4) 0.4855(10) 0.6366(9) 0.032(3) Uani 1 1 d . . .
O2 O 0.6691(4) 0.6548(11) 0.4199(8) 0.032(3) Uani 1 1 d . . .
C1 C 0.6555(6) 0.7654(15) 0.7484(12) 0.029(4) Uani 1 1 d . . .
H1A H 0.6658 0.7705 0.8071 0.035 Uiso 1 1 calc R . .
C2 C 0.6457(6) 0.6697(17) 0.7136(12) 0.032(5) Uani 1 1 d . . .
H2B H 0.6489 0.6117 0.7486 0.039 Uiso 1 1 calc R . .
C3 C 0.6313(5) 0.6594(14) 0.6282(11) 0.020(4) Uani 1 1 d . . .
C4 C 0.6268(6) 0.7479(16) 0.5803(12) 0.032(5) Uani 1 1 d . . .
H4B H 0.6170 0.7443 0.5214 0.038 Uiso 1 1 calc R . .
C5 C 0.6362(8) 0.8379(16) 0.6171(13) 0.041(6) Uani 1 1 d . . .
H5A H 0.6326 0.8965 0.5828 0.049 Uiso 1 1 calc R . .
C6 C 0.6215(5) 0.5577(14) 0.5920(12) 0.024(4) Uani 1 1 d . . .
C7 C 0.6055(5) 0.4678(14) 0.4580(11) 0.020(4) Uani 1 1 d . . .
C8 C 0.6159(5) 0.3647(15) 0.4844(11) 0.024(4) Uani 1 1 d . . .
H8A H 0.6313 0.3509 0.5390 0.029 Uiso 1 1 calc R . .
C9 C 0.6032(6) 0.2872(15) 0.4286(13) 0.031(5) Uani 1 1 d . . .
H9A H 0.6103 0.2200 0.4459 0.037 Uiso 1 1 calc R . .
C10 C 0.5806(6) 0.3024(15) 0.3493(14) 0.033(5) Uani 1 1 d . . .
C11 C 0.5683(7) 0.2210(16) 0.2935(15) 0.039(6) Uani 1 1 d . . .
H11A H 0.5753 0.1540 0.3116 0.047 Uiso 1 1 calc R . .
C12 C 0.5473(7) 0.2364(19) 0.2170(16) 0.049(7) Uani 1 1 d . . .
H12A H 0.5383 0.1805 0.1816 0.059 Uiso 1 1 calc R . .
C13 C 0.5380(6) 0.339(2) 0.1863(16) 0.045(6) Uani 1 1 d . . .
H13A H 0.5245 0.3498 0.1298 0.055 Uiso 1 1 calc R . .
C14 C 0.5486(5) 0.4184(17) 0.2396(12) 0.031(5) Uani 1 1 d . . .
H14A H 0.5408 0.4850 0.2214 0.037 Uiso 1 1 calc R . .
C15 C 0.5711(6) 0.4022(15) 0.3210(12) 0.028(4) Uiso 1 1 d . . .
C16 C 0.5830(6) 0.4864(14) 0.3780(12) 0.023(4) Uani 1 1 d . . .
C17 C 0.5713(5) 0.5934(15) 0.3560(11) 0.023(4) Uani 1 1 d . . .
C18 C 0.5373(5) 0.6337(15) 0.3767(10) 0.023(4) Uani 1 1 d . . .
C19 C 0.5119(6) 0.5764(16) 0.4099(13) 0.030(4) Uani 1 1 d . . .
H19A H 0.5177 0.5069 0.4205 0.036 Uiso 1 1 calc R . .
C20 C 0.4775(7) 0.616(2) 0.4287(15) 0.047(6) Uani 1 1 d . . .
H20A H 0.4601 0.5741 0.4505 0.056 Uiso 1 1 calc R . .
C21 C 0.4701(9) 0.716(3) 0.415(2) 0.078(10) Uani 1 1 d . . .
H21A H 0.4473 0.7444 0.4280 0.093 Uiso 1 1 calc R . .
C22 C 0.4945(10) 0.776(2) 0.382(2) 0.077(10) Uani 1 1 d . . .
H22A H 0.4881 0.8454 0.3723 0.092 Uiso 1 1 calc R . .
C23 C 0.5287(9) 0.738(2) 0.3622(16) 0.053(7) Uani 1 1 d . . .
C24 C 0.5544(9) 0.801(2) 0.328(2) 0.074(11) Uani 1 1 d . . .
H24A H 0.5491 0.8711 0.3198 0.089 Uiso 1 1 calc R . .
C25 C 0.5867(8) 0.759(2) 0.3086(18) 0.055(7) Uani 1 1 d . . .
H25A H 0.6044 0.8004 0.2876 0.066 Uiso 1 1 calc R . .
C26 C 0.5948(6) 0.6528(15) 0.3187(13) 0.030(4) Uani 1 1 d . . .
C27 C 0.6641(5) 0.6241(14) 0.3482(12) 0.024(4) Uani 1 1 d . . .
C28 C 0.6989(6) 0.5847(15) 0.3162(11) 0.025(4) Uani 1 1 d . . .
C29 C 0.7299(7) 0.5409(19) 0.3739(14) 0.039(5) Uani 1 1 d . . .
H29A H 0.7287 0.5293 0.4303 0.047 Uiso 1 1 calc R . .
C30 C 0.7622(7) 0.5155(17) 0.3441(14) 0.039(5) Uani 1 1 d . . .
H30A H 0.7835 0.4849 0.3829 0.047 Uiso 1 1 calc R . .
C31 C 0.7368(6) 0.5713(16) 0.2114(12) 0.029(4) Uani 1 1 d . . .
H31A H 0.7391 0.5806 0.1554 0.035 Uiso 1 1 calc R . .
C32 C 0.7033(6) 0.6008(16) 0.2347(12) 0.031(4) Uani 1 1 d . . .
H32A H 0.6828 0.6326 0.1950 0.037 Uiso 1 1 calc R . .
O4 O 0.7144(4) 0.3154(10) 0.4810(8) 0.027(3) Uiso 1 1 d D B -1
H40 H 0.7173 0.3119 0.5331 0.032 Uiso 1 1 calc R B -1
C71 C 0.7452(13) 0.268(4) 0.459(3) 0.16(2) Uiso 1 1 d D B -1
H71A H 0.7497 0.2981 0.4072 0.187 Uiso 1 1 calc R B -1
H71B H 0.7389 0.1958 0.4488 0.187 Uiso 1 1 calc R B -1
H71C H 0.7690 0.2746 0.5035 0.187 Uiso 1 1 calc R B -1
O3 O 0.5269(11) 0.0466(18) 0.4404(19) 0.127(12) Uani 1 1 d . . .
H60 H 0.5035 0.0672 0.4281 0.152 Uiso 1 1 calc R . .
C60 C 0.534(3) -0.019(6) 0.527(5) 0.22(4) Uiso 1 1 d . . .
H60A H 0.5569 0.0088 0.5673 0.260 Uiso 1 1 calc R . .
H60B H 0.5397 -0.0895 0.5148 0.260 Uiso 1 1 calc R . .
H60C H 0.5108 -0.0158 0.5497 0.260 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 0.0033 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'
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 82.7(6) 7_666 . ?
N4 Hg1 I2 113.8(4) 7_666 . ?
N1 Hg1 I2 102.4(4) . . ?
N4 Hg1 I1 99.0(4) 7_666 . ?
N1 Hg1 I1 101.8(4) . . ?
I2 Hg1 I1 141.13(6) . . ?
I3 Hg2 I3 180.000(1) 7_556 . ?
I3 Hg2 I3A 32.6(6) 7_556 7_556 ?
I3 Hg2 I3A 147.4(6) . 7_556 ?
I3 Hg2 I3A 147.4(6) 7_556 . ?
I3 Hg2 I3A 32.6(6) . . ?
I3A Hg2 I3A 180.0(10) 7_556 . ?
C1 N1 C5 116.0(17) . . ?
C1 N1 Hg1 122.2(13) . . ?
C5 N1 Hg1 121.7(13) . . ?
C6 N2 C7 126.7(16) . . ?
C27 N3 C26 118.9(16) . . ?
C30 N4 C31 117.7(18) . . ?
C30 N4 Hg1 120.0(14) . 7_666 ?
C31 N4 Hg1 122.2(13) . 7_666 ?
N1 C1 C2 122.9(18) . . ?
C3 C2 C1 120.1(19) . . ?
C2 C3 C4 117.0(18) . . ?
C2 C3 C6 119.6(17) . . ?
C4 C3 C6 123.4(16) . . ?
C5 C4 C3 120.4(18) . . ?
C4 C5 N1 123.5(19) . . ?
O1 C6 N2 123.9(18) . . ?
O1 C6 C3 121.0(18) . . ?
N2 C6 C3 115.1(16) . . ?
C16 C7 N2 117.9(17) . . ?
C16 C7 C8 119.8(16) . . ?
N2 C7 C8 122.2(16) . . ?
C9 C8 C7 118.7(17) . . ?
C10 C9 C8 123.3(19) . . ?
C9 C10 C15 119.2(19) . . ?
C9 C10 C11 122(2) . . ?
C15 C10 C11 119(2) . . ?
C12 C11 C10 121(2) . . ?
C11 C12 C13 120(2) . . ?
C14 C13 C12 119(2) . . ?
C13 C14 C15 120(2) . . ?
C14 C15 C10 119.6(19) . . ?
C14 C15 C16 120.7(18) . . ?
C10 C15 C16 119.7(18) . . ?
C7 C16 C15 119.3(17) . . ?
C7 C16 C17 117.4(16) . . ?
C15 C16 C17 123.3(17) . . ?
C26 C17 C18 120.6(18) . . ?
C26 C17 C16 119.5(16) . . ?
C18 C17 C16 119.9(17) . . ?
C19 C18 C17 122.8(19) . . ?
C19 C18 C23 118.2(19) . . ?
C17 C18 C23 119.0(19) . . ?
C18 C19 C20 123(2) . . ?
C21 C20 C19 118(3) . . ?
C20 C21 C22 122(3) . . ?
C21 C22 C23 122(3) . . ?
C22 C23 C18 118(2) . . ?
C22 C23 C24 122(2) . . ?
C18 C23 C24 120(2) . . ?
C25 C24 C23 119(2) . . ?
C24 C25 C26 122(2) . . ?
C17 C26 N3 122.8(17) . . ?
C17 C26 C25 119.3(18) . . ?
N3 C26 C25 117.7(18) . . ?
O2 C27 N3 124.8(17) . . ?
O2 C27 C28 119.8(16) . . ?
N3 C27 C28 115.2(16) . . ?
C29 C28 C32 118.5(18) . . ?
C29 C28 C27 117.7(16) . . ?
C32 C28 C27 123.4(18) . . ?
C30 C29 C28 115.7(19) . . ?
N4 C30 C29 127(2) . . ?
N4 C31 C32 120.0(18) . . ?
C31 C32 C28 120.9(19) . . ?
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 2.421(16) 7_666 ?
Hg1 N1 2.445(16) . ?
Hg1 I2 2.6281(17) . ?
Hg1 I1 2.6602(16) . ?
Hg2 I3 2.553(3) 7_556 ?
Hg2 I3 2.553(3) . ?
Hg2 I3A 2.71(3) 7_556 ?
Hg2 I3A 2.71(3) . ?
N1 C1 1.34(3) . ?
N1 C5 1.39(3) . ?
N2 C6 1.35(2) . ?
N2 C7 1.39(2) . ?
N3 C27 1.34(2) . ?
N3 C26 1.43(2) . ?
N4 C30 1.30(3) . ?
N4 C31 1.36(3) . ?
N4 Hg1 2.421(16) 7_666 ?
O1 C6 1.25(2) . ?
O2 C27 1.22(2) . ?
C1 C2 1.40(3) . ?
C2 C3 1.38(3) . ?
C3 C4 1.40(3) . ?
C3 C6 1.48(3) . ?
C4 C5 1.34(3) . ?
C7 C16 1.39(3) . ?
C7 C8 1.45(3) . ?
C8 C9 1.38(3) . ?
C9 C10 1.37(3) . ?
C10 C15 1.41(3) . ?
C10 C11 1.42(3) . ?
C11 C12 1.32(4) . ?
C12 C13 1.45(4) . ?
C13 C14 1.37(3) . ?
C14 C15 1.40(3) . ?
C15 C16 1.45(3) . ?
C16 C17 1.50(3) . ?
C17 C26 1.38(3) . ?
C17 C18 1.41(2) . ?
C18 C19 1.37(3) . ?
C18 C23 1.42(3) . ?
C19 C20 1.40(3) . ?
C20 C21 1.36(5) . ?
C21 C22 1.36(4) . ?
C22 C23 1.40(4) . ?
C23 C24 1.43(4) . ?
C24 C25 1.36(3) . ?
C25 C26 1.43(3) . ?
C27 C28 1.52(2) . ?
C28 C29 1.39(3) . ?
C28 C32 1.40(3) . ?
C29 C30 1.37(3) . ?
C31 C32 1.37(3) . ?
O4 C71 1.37(2) . ?
O3 C60 1.63(8) . ?
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
N3 H3A O1 0.88 1.99 2.86(2) 172.7 6_565
N2 H2A O2 0.88 2.12 2.88(2) 143.5 .
