#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100726.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_1100726
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            'C33 H24 Cl4 Hg N4 O2'
_chemical_formula_weight         850.95
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 103.84(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.124(3)
_cell_length_b                   11.727(2)
_cell_length_c                   16.249(3)
_cell_measurement_reflns_used    7532
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      1.70
_cell_volume                     3168.3(11)
_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  0.113
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36528
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    5.233
_exptl_absorpt_correction_T_max  0.7799
_exptl_absorpt_correction_T_min  0.3545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.158
_refine_ls_extinction_coef       0.00066(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         5589
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0468P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                3502
_reflns_number_total             5589
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050097wsi20050217_082525_03.cif
_cod_data_source_block           3a**
_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_cell_volume        3168.2(11)
_cod_database_code               1100726
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.340571(17) 0.70129(3) 0.025233(18) 0.03244(13) Uani 1 1 d . . .
Cl1 Cl 0.26623(11) 0.60244(19) -0.09621(11) 0.0399(5) Uani 1 1 d . . .
Cl2 Cl 0.36134(14) 0.7404(2) 0.16986(12) 0.0517(6) Uani 1 1 d . . .
N1 N 0.3128(3) 0.8827(5) -0.0431(3) 0.0270(15) Uani 1 1 d . . .
N2 N 0.2428(3) 1.2150(5) -0.2402(3) 0.0249(15) Uani 1 1 d . . .
H2A H 0.2666 1.1590 -0.2608 0.030 Uiso 1 1 calc R . .
N3 N 0.2439(3) 1.1232(5) -0.4569(3) 0.0250(15) Uani 1 1 d . . .
H3A H 0.2400 1.1545 -0.5069 0.030 Uiso 1 1 calc R . .
N4 N 0.5327(3) 1.1690(5) -0.4896(4) 0.0326(17) Uani 1 1 d . . .
O1 O 0.2101(3) 1.2822(4) -0.1215(3) 0.0310(13) Uani 1 1 d . . .
O2 O 0.3257(3) 1.0731(5) -0.3307(3) 0.0350(14) Uani 1 1 d . . .
C1 C 0.3179(4) 0.9799(8) 0.0013(4) 0.032(2) Uani 1 1 d . . .
H1A H 0.3406 0.9765 0.0606 0.038 Uiso 1 1 calc R . .
C2 C 0.2925(4) 1.0844(6) -0.0337(4) 0.0232(17) Uani 1 1 d . . .
H2B H 0.2958 1.1504 0.0009 0.028 Uiso 1 1 calc R . .
C3 C 0.2620(4) 1.0911(7) -0.1200(4) 0.0239(18) Uani 1 1 d . . .
C4 C 0.2557(4) 0.9926(7) -0.1663(4) 0.0281(19) Uani 1 1 d . . .
H4A H 0.2334 0.9944 -0.2257 0.034 Uiso 1 1 calc R . .
C5 C 0.2816(4) 0.8907(7) -0.1267(4) 0.034(2) Uani 1 1 d . . .
H5A H 0.2772 0.8235 -0.1601 0.040 Uiso 1 1 calc R . .
C6 C 0.2354(4) 1.2047(7) -0.1591(4) 0.0251(17) Uani 1 1 d . . .
C7 C 0.2151(4) 1.3088(7) -0.2942(4) 0.0253(17) Uani 1 1 d . . .
C8 C 0.2433(4) 1.4198(7) -0.2694(4) 0.0255(18) Uani 1 1 d . . .
H8A H 0.2793 1.4324 -0.2158 0.031 Uiso 1 1 calc R . .
C9 C 0.2182(4) 1.5082(7) -0.3234(5) 0.037(2) Uani 1 1 d . . .
H9A H 0.2358 1.5832 -0.3063 0.044 Uiso 1 1 calc R . .
C10 C 0.1659(4) 1.4908(7) -0.4051(5) 0.031(2) Uani 1 1 d . . .
C11 C 0.1417(5) 1.5819(8) -0.4640(5) 0.045(2) Uani 1 1 d . . .
H11A H 0.1584 1.6576 -0.4479 0.053 Uiso 1 1 calc R . .
C12 C 0.0949(5) 1.5614(9) -0.5424(5) 0.048(3) Uani 1 1 d . . .
H12A H 0.0797 1.6226 -0.5813 0.057 Uiso 1 1 calc R . .
C13 C 0.0694(5) 1.4524(9) -0.5661(5) 0.044(2) Uani 1 1 d . . .
H13A H 0.0365 1.4397 -0.6213 0.053 Uiso 1 1 calc R . .
C14 C 0.0901(4) 1.3624(8) -0.5125(4) 0.037(2) Uani 1 1 d . . .
H14A H 0.0713 1.2882 -0.5306 0.045 Uiso 1 1 calc R . .
C15 C 0.1398(4) 1.3786(8) -0.4292(4) 0.0300(19) Uani 1 1 d . . .
C16 C 0.1648(4) 1.2855(7) -0.3713(4) 0.0242(18) Uani 1 1 d . . .
C17 C 0.1343(4) 1.1681(7) -0.3906(4) 0.0276(19) Uani 1 1 d . . .
C18 C 0.0661(4) 1.1305(7) -0.3607(4) 0.029(2) Uani 1 1 d . . .
C19 C 0.0241(4) 1.2035(8) -0.3178(5) 0.039(2) Uani 1 1 d . . .
H19A H 0.0404 1.2808 -0.3085 0.047 Uiso 1 1 calc R . .
C20 C -0.0396(5) 1.1642(9) -0.2894(5) 0.051(3) Uani 1 1 d . . .
H20A H -0.0671 1.2145 -0.2602 0.062 Uiso 1 1 calc R . .
C21 C -0.0655(5) 1.0505(9) -0.3026(5) 0.051(3) Uani 1 1 d . . .
H21A H -0.1105 1.0248 -0.2830 0.061 Uiso 1 1 calc R . .
C22 C -0.0263(4) 0.9773(9) -0.3435(5) 0.050(3) Uani 1 1 d . . .
H22A H -0.0439 0.9004 -0.3516 0.059 Uiso 1 1 calc R . .
C23 C 0.0409(4) 1.0138(8) -0.3744(4) 0.035(2) Uani 1 1 d . . .
C24 C 0.0804(4) 0.9389(8) -0.4186(4) 0.041(2) Uani 1 1 d . . .
H24A H 0.0622 0.8627 -0.4296 0.049 Uiso 1 1 calc R . .
C25 C 0.1448(4) 0.9774(7) -0.4454(4) 0.035(2) Uani 1 1 d . . .
H25A H 0.1722 0.9262 -0.4741 0.042 Uiso 1 1 calc R . .
C26 C 0.1725(4) 1.0901(7) -0.4321(4) 0.0273(19) Uani 1 1 d . . .
C27 C 0.3170(4) 1.1072(7) -0.4047(4) 0.0268(18) Uani 1 1 d . . .
C28 C 0.3905(4) 1.1306(7) -0.4382(4) 0.0283(19) Uani 1 1 d . . .
C29 C 0.4624(4) 1.1454(7) -0.3788(4) 0.034(2) Uani 1 1 d . . .
H29A H 0.4641 1.1434 -0.3199 0.041 Uiso 1 1 calc R . .
C30 C 0.5320(4) 1.1634(7) -0.4065(5) 0.041(2) Uani 1 1 d . . .
H30A H 0.5814 1.1722 -0.3653 0.050 Uiso 1 1 calc R . .
C31 C 0.4622(4) 1.1528(7) -0.5453(5) 0.033(2) Uani 1 1 d . . .
H31A H 0.4612 1.1555 -0.6040 0.040 Uiso 1 1 calc R . .
C32 C 0.3916(4) 1.1325(7) -0.5229(4) 0.0297(19) Uani 1 1 d . . .
H32A H 0.3435 1.1197 -0.5653 0.036 Uiso 1 1 calc R . .
C40 C 0.4682(5) 1.5466(8) -0.6866(5) 0.052(3) Uani 1 1 d . . .
H40A H 0.4521 1.6141 -0.6581 0.062 Uiso 1 1 calc R . .
H40B H 0.4263 1.5333 -0.7394 0.062 Uiso 1 1 calc R . .
Cl3 Cl 0.55969(12) 1.5756(2) -0.71279(13) 0.0550(7) Uani 1 1 d . . .
Cl4 Cl 0.47290(14) 1.4286(3) -0.62088(17) 0.0865(10) Uani 1 1 d . . .
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'
Cl Cl 0.1484 0.1585 '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
Cl2 Hg1 Cl1 148.51(8) . . ?
Cl2 Hg1 N1 104.93(15) . . ?
Cl1 Hg1 N1 92.32(15) . . ?
Cl2 Hg1 N4 110.10(15) . 2_644 ?
Cl1 Hg1 N4 93.35(15) . 2_644 ?
N1 Hg1 N4 96.8(2) . 2_644 ?
C5 N1 C1 116.4(7) . . ?
C5 N1 Hg1 121.3(5) . . ?
C1 N1 Hg1 121.7(5) . . ?
C6 N2 C7 125.1(6) . . ?
C27 N3 C26 120.9(6) . . ?
C31 N4 C30 116.4(6) . . ?
C31 N4 Hg1 125.5(5) . 2_654 ?
C30 N4 Hg1 118.1(5) . 2_654 ?
N1 C1 C2 124.1(6) . . ?
C3 C2 C1 118.5(7) . . ?
C4 C3 C2 118.2(7) . . ?
C4 C3 C6 122.8(6) . . ?
C2 C3 C6 119.0(7) . . ?
C3 C4 C5 120.0(7) . . ?
N1 C5 C4 122.7(8) . . ?
O1 C6 N2 122.8(7) . . ?
O1 C6 C3 123.6(6) . . ?
N2 C6 C3 113.6(7) . . ?
C16 C7 C8 122.9(7) . . ?
C16 C7 N2 117.2(7) . . ?
C8 C7 N2 119.9(6) . . ?
C9 C8 C7 119.0(7) . . ?
C8 C9 C10 121.5(8) . . ?
C15 C10 C11 119.3(7) . . ?
C15 C10 C9 118.4(7) . . ?
C11 C10 C9 122.3(8) . . ?
C12 C11 C10 120.6(9) . . ?
C11 C12 C13 120.3(8) . . ?
C14 C13 C12 121.7(8) . . ?
C13 C14 C15 120.6(8) . . ?
C10 C15 C14 117.6(7) . . ?
C10 C15 C16 120.0(7) . . ?
C14 C15 C16 122.4(8) . . ?
C7 C16 C15 118.1(7) . . ?
C7 C16 C17 119.6(7) . . ?
C15 C16 C17 122.2(6) . . ?
C26 C17 C18 118.5(7) . . ?
C26 C17 C16 122.2(6) . . ?
C18 C17 C16 119.2(7) . . ?
C19 C18 C23 119.2(7) . . ?
C19 C18 C17 122.3(8) . . ?
C23 C18 C17 118.5(7) . . ?
C20 C19 C18 120.5(9) . . ?
C19 C20 C21 121.2(9) . . ?
C22 C21 C20 120.0(8) . . ?
C21 C22 C23 121.2(9) . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 C18 120.8(7) . . ?
C22 C23 C18 117.9(8) . . ?
C25 C24 C23 118.9(8) . . ?
C24 C25 C26 122.3(8) . . ?
C17 C26 C25 120.9(7) . . ?
C17 C26 N3 119.4(7) . . ?
C25 C26 N3 119.5(7) . . ?
O2 C27 N3 122.2(6) . . ?
O2 C27 C28 119.3(6) . . ?
N3 C27 C28 118.5(6) . . ?
C29 C28 C32 118.2(6) . . ?
C29 C28 C27 116.8(6) . . ?
C32 C28 C27 124.9(6) . . ?
C28 C29 C30 118.9(6) . . ?
N4 C30 C29 123.0(7) . . ?
N4 C31 C32 124.0(7) . . ?
C31 C32 C28 119.5(7) . . ?
Cl4 C40 Cl3 113.0(5) . . ?
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 Cl2 2.337(2) . ?
Hg1 Cl1 2.378(2) . ?
Hg1 N1 2.394(6) . ?
Hg1 N4 2.406(6) 2_644 ?
N1 C5 1.338(8) . ?
N1 C1 1.341(9) . ?
N2 C6 1.359(8) . ?
N2 C7 1.415(8) . ?
N3 C27 1.346(8) . ?
N3 C26 1.430(8) . ?
N4 C31 1.338(8) . ?
N4 C30 1.356(9) . ?
N4 Hg1 2.406(6) 2_654 ?
O1 C6 1.231(8) . ?
O2 C27 1.242(7) . ?
C1 C2 1.377(10) . ?
C2 C3 1.376(9) . ?
C3 C4 1.368(10) . ?
C3 C6 1.500(10) . ?
C4 C5 1.379(10) . ?
C7 C16 1.367(9) . ?
C7 C8 1.413(10) . ?
C8 C9 1.359(10) . ?
C9 C10 1.428(10) . ?
C10 C15 1.415(11) . ?
C10 C11 1.427(10) . ?
C11 C12 1.355(11) . ?
C12 C13 1.376(11) . ?
C13 C14 1.360(11) . ?
C14 C15 1.429(10) . ?
C15 C16 1.439(10) . ?
C16 C17 1.479(10) . ?
C17 C26 1.389(10) . ?
C17 C18 1.438(10) . ?
C18 C19 1.405(10) . ?
C18 C23 1.435(11) . ?
C19 C20 1.363(11) . ?
C20 C21 1.405(12) . ?
C21 C22 1.356(12) . ?
C22 C23 1.428(10) . ?
C23 C24 1.406(11) . ?
C24 C25 1.356(10) . ?
C25 C26 1.403(11) . ?
C27 C28 1.512(9) . ?
C28 C29 1.382(9) . ?
C28 C32 1.381(9) . ?
C29 C30 1.387(10) . ?
C31 C32 1.364(9) . ?
C40 Cl4 1.737(8) . ?
C40 Cl3 1.752(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
N2 H2A O2 0.88 1.97 2.819(7) 161.7 .
N3 H3A O1 0.88 1.95 2.824(7) 169.3 4_585
