#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/10/07/1100727.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_1100727
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 Br2 Cl2 Hg N4 O2'
_chemical_formula_weight         939.87
_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                 103.34(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.239(3)
_cell_length_b                   11.940(2)
_cell_length_c                   16.268(3)
_cell_measurement_reflns_used    7735
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.70
_cell_volume                     3258.2(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      123(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  0.072
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            36306
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    7.378
_exptl_absorpt_correction_T_max  0.5258
_exptl_absorpt_correction_T_min  0.0723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.371
_refine_diff_density_min         -1.336
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         5744
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0530P)²+11.3000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                4461
_reflns_number_total             5744
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ic050097wsi20050217_082525_04.cif
_cod_data_source_block           3b
_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_database_code               1100727
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 0.656578(18) -1.28664(2) -0.022004(17) 0.03552(12) Uani 1 1 d . . .
Br1 Br 0.63993(7) -1.25596(9) -0.17440(5) 0.0661(3) Uani 1 1 d . . .
Br2 Br 0.73298(6) -1.39146(7) 0.10382(5) 0.0503(2) Uani 1 1 d . . .
N1 N 0.6856(4) -1.1071(5) 0.0444(4) 0.0359(15) Uani 1 1 d . . .
C1 C 0.7166(5) -1.1006(6) 0.1288(4) 0.0343(18) Uani 1 1 d . . .
H1A H 0.7207 -1.1671 0.1616 0.041 Uiso 1 1 calc R . .
C2 C 0.7420(5) -1.0021(6) 0.1683(4) 0.0357(18) Uani 1 1 d . . .
H2A H 0.7629 -1.0011 0.2277 0.043 Uiso 1 1 calc R . .
C3 C 0.7374(4) -0.9031(6) 0.1223(4) 0.0296(16) Uani 1 1 d . . .
C4 C 0.7084(4) -0.9102(6) 0.0354(4) 0.0299(16) Uani 1 1 d . . .
H4A H 0.7064 -0.8454 0.0011 0.036 Uiso 1 1 calc R . .
C5 C 0.6824(4) -1.0124(6) -0.0005(4) 0.0325(17) Uani 1 1 d . . .
H5A H 0.6612 -1.0157 -0.0598 0.039 Uiso 1 1 calc R . .
C6 C 0.7644(4) -0.7930(6) 0.1630(4) 0.0291(16) Uani 1 1 d . . .
O1 O 0.7875(3) -0.7163(4) 0.1238(3) 0.0361(12) Uani 1 1 d . . .
N2 N 0.7615(3) -0.7857(5) 0.2435(3) 0.0290(13) Uani 1 1 d . . .
H2B H 0.7406 -0.8432 0.2645 0.035 Uiso 1 1 calc R . .
C7 C 0.7887(4) -0.6948(6) 0.3000(4) 0.0306(17) Uani 1 1 d . . .
C8 C 0.7635(5) -0.5844(6) 0.2767(5) 0.0345(18) Uani 1 1 d . . .
H8A H 0.7289 -0.5700 0.2232 0.041 Uiso 1 1 calc R . .
C9 C 0.7892(5) -0.4987(6) 0.3315(5) 0.0374(19) Uani 1 1 d . . .
H9A H 0.7731 -0.4243 0.3152 0.045 Uiso 1 1 calc R . .
C10 C 0.8390(5) -0.5177(7) 0.4114(5) 0.041(2) Uani 1 1 d . . .
C11 C 0.8632(5) -0.4315(8) 0.4709(6) 0.052(2) Uani 1 1 d . . .
H11A H 0.8473 -0.3566 0.4560 0.062 Uiso 1 1 calc R . .
C12 C 0.9082(6) -0.4527(9) 0.5483(6) 0.060(3) Uani 1 1 d . . .
H12A H 0.9232 -0.3930 0.5874 0.072 Uiso 1 1 calc R . .
C13 C 0.9328(6) -0.5605(10) 0.5716(6) 0.063(3) Uani 1 1 d . . .
H13A H 0.9650 -0.5736 0.6266 0.075 Uiso 1 1 calc R . .
C14 C 0.9119(5) -0.6496(8) 0.5172(5) 0.044(2) Uani 1 1 d . . .
H14A H 0.9297 -0.7230 0.5346 0.053 Uiso 1 1 calc R . .
C15 C 0.8643(4) -0.6313(7) 0.4360(4) 0.0350(18) Uani 1 1 d . . .
C16 C 0.8391(4) -0.7201(6) 0.3768(4) 0.0290(16) Uani 1 1 d . . .
C17 C 0.8668(4) -0.8379(6) 0.3936(4) 0.0305(17) Uani 1 1 d . . .
C18 C 0.9349(4) -0.8756(7) 0.3640(4) 0.0389(19) Uani 1 1 d . . .
C19 C 0.9783(5) -0.8027(8) 0.3225(5) 0.047(2) Uani 1 1 d . . .
H19A H 0.9631 -0.7263 0.3140 0.057 Uiso 1 1 calc R . .
C20 C 1.0418(5) -0.8426(10) 0.2948(5) 0.059(3) Uani 1 1 d . . .
H20A H 1.0719 -0.7928 0.2687 0.071 Uiso 1 1 calc R . .
C21 C 1.0637(5) -0.9560(10) 0.3043(6) 0.060(3) Uani 1 1 d . . .
H21A H 1.1068 -0.9825 0.2822 0.072 Uiso 1 1 calc R . .
C22 C 1.0244(5) -1.0275(9) 0.3442(5) 0.056(3) Uani 1 1 d . . .
H22A H 1.0406 -1.1036 0.3511 0.068 Uiso 1 1 calc R . .
C23 C 0.9581(5) -0.9897(7) 0.3763(5) 0.041(2) Uani 1 1 d . . .
C24 C 0.9146(5) -1.0633(8) 0.4166(5) 0.050(2) Uani 1 1 d . . .
H24A H 0.9291 -1.1401 0.4229 0.060 Uiso 1 1 calc R . .
C25 C 0.8521(5) -1.0253(7) 0.4465(5) 0.045(2) Uani 1 1 d . . .
H25A H 0.8249 -1.0747 0.4760 0.053 Uiso 1 1 calc R . .
C26 C 0.8276(4) -0.9125(6) 0.4337(4) 0.0311(17) Uani 1 1 d . . .
N3 N 0.7567(3) -0.8789(5) 0.4599(3) 0.0291(13) Uani 1 1 d . . .
H3A H 0.7603 -0.8504 0.5105 0.035 Uiso 1 1 calc R . .
C27 C 0.6854(4) -0.8913(6) 0.4068(4) 0.0312(17) Uani 1 1 d . . .
O2 O 0.6765(3) -0.9234(5) 0.3331(3) 0.0385(13) Uani 1 1 d . . .
C28 C 0.6119(4) -0.8659(6) 0.4397(4) 0.0297(16) Uani 1 1 d . . .
C29 C 0.5420(6) -0.8445(9) 0.3808(5) 0.064(3) Uani 1 1 d . . .
H29A H 0.5411 -0.8451 0.3222 0.077 Uiso 1 1 calc R . .
C30 C 0.4736(5) -0.8222(10) 0.4079(5) 0.066(3) Uani 1 1 d . . .
H30A H 0.4257 -0.8095 0.3666 0.079 Uiso 1 1 calc R . .
C31 C 0.5380(4) -0.8420(6) 0.5449(4) 0.0337(17) Uani 1 1 d . . .
H31A H 0.5371 -0.8422 0.6030 0.040 Uiso 1 1 calc R . .
C32 C 0.6088(5) -0.8671(6) 0.5229(5) 0.0352(18) Uani 1 1 d . . .
H32A H 0.6550 -0.8851 0.5653 0.042 Uiso 1 1 calc R . .
N4 N 0.4713(4) -0.8175(6) 0.4887(4) 0.0399(16) Uani 1 1 d . . .
C40 C 0.5292(7) -0.4655(11) 0.6958(7) 0.095(4) Uani 0.70 1 d PD A 1
H40A H 0.5525 -0.3976 0.6762 0.114 Uiso 0.70 1 calc PR A 1
H40B H 0.5656 -0.4899 0.7491 0.114 Uiso 0.70 1 calc PR A 1
Cl1 Cl 0.43772(18) -0.4294(3) 0.71741(19) 0.0885(9) Uani 0.70 1 d PD A 1
Cl2 Cl 0.5256(2) -0.5703(5) 0.6209(3) 0.0819(13) Uani 0.70 1 d PD A 1
C40A C 0.5292(7) -0.4655(11) 0.6958(7) 0.095(4) Uani 0.30 1 d PD B 2
H40C H 0.5672 -0.4027 0.7113 0.114 Uiso 0.30 1 calc PR B 2
H40D H 0.5515 -0.5317 0.7298 0.114 Uiso 0.30 1 calc PR B 2
Cl1A Cl 0.43772(18) -0.4294(3) 0.71741(19) 0.0885(9) Uani 0.30 1 d PD B 2
Cl2A Cl 0.5166(10) -0.4948(14) 0.5925(8) 0.123(5) Uiso 0.30 1 d PD B 2
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'
Br Br -0.2901 2.4595 '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
N1 Hg1 N4 98.1(2) . 2_645 ?
N1 Hg1 Br1 106.54(14) . . ?
N4 Hg1 Br1 110.43(15) 2_645 . ?
N1 Hg1 Br2 93.60(15) . . ?
N4 Hg1 Br2 94.33(16) 2_645 . ?
Br1 Hg1 Br2 144.88(4) . . ?
C5 N1 C1 117.4(6) . . ?
C5 N1 Hg1 122.0(5) . . ?
C1 N1 Hg1 120.0(5) . . ?
N1 C1 C2 122.4(7) . . ?
C1 C2 C3 120.5(6) . . ?
C4 C3 C2 117.3(7) . . ?
C4 C3 C6 120.3(6) . . ?
C2 C3 C6 122.4(6) . . ?
C5 C4 C3 119.3(7) . . ?
N1 C5 C4 123.1(7) . . ?
O1 C6 N2 123.6(7) . . ?
O1 C6 C3 121.9(6) . . ?
N2 C6 C3 114.5(6) . . ?
C6 N2 C7 127.1(6) . . ?
C16 C7 C8 122.5(7) . . ?
C16 C7 N2 117.4(6) . . ?
C8 C7 N2 120.1(6) . . ?
C9 C8 C7 119.5(7) . . ?
C8 C9 C10 121.5(7) . . ?
C9 C10 C11 122.7(8) . . ?
C9 C10 C15 119.2(7) . . ?
C11 C10 C15 118.1(8) . . ?
C12 C11 C10 121.5(9) . . ?
C11 C12 C13 120.6(9) . . ?
C14 C13 C12 121.7(9) . . ?
C13 C14 C15 119.6(9) . . ?
C14 C15 C16 122.6(8) . . ?
C14 C15 C10 118.6(7) . . ?
C16 C15 C10 118.8(7) . . ?
C7 C16 C15 118.5(7) . . ?
C7 C16 C17 118.7(6) . . ?
C15 C16 C17 122.8(6) . . ?
C26 C17 C18 119.1(7) . . ?
C26 C17 C16 121.9(6) . . ?
C18 C17 C16 118.9(6) . . ?
C19 C18 C23 119.6(7) . . ?
C19 C18 C17 121.9(8) . . ?
C23 C18 C17 118.5(7) . . ?
C20 C19 C18 119.7(9) . . ?
C19 C20 C21 121.1(9) . . ?
C22 C21 C20 120.8(8) . . ?
C21 C22 C23 120.5(9) . . ?
C24 C23 C18 120.0(7) . . ?
C24 C23 C22 121.8(8) . . ?
C18 C23 C22 118.2(8) . . ?
C25 C24 C23 120.6(8) . . ?
C24 C25 C26 120.1(8) . . ?
C17 C26 C25 121.7(7) . . ?
C17 C26 N3 120.3(6) . . ?
C25 C26 N3 117.9(7) . . ?
C27 N3 C26 119.6(6) . . ?
O2 C27 N3 123.5(6) . . ?
O2 C27 C28 118.6(7) . . ?
N3 C27 C28 117.9(6) . . ?
C32 C28 C29 117.6(7) . . ?
C32 C28 C27 125.0(7) . . ?
C29 C28 C27 117.3(6) . . ?
C30 C29 C28 119.2(8) . . ?
N4 C30 C29 123.4(8) . . ?
N4 C31 C32 123.2(7) . . ?
C28 C32 C31 119.5(7) . . ?
C30 N4 C31 117.0(6) . . ?
C30 N4 Hg1 117.9(5) . 2_655 ?
C31 N4 Hg1 124.8(5) . 2_655 ?
Cl2 C40 Cl1 115.5(7) . . ?
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 N1 2.400(6) . ?
Hg1 N4 2.416(6) 2_645 ?
Hg1 Br1 2.4564(10) . ?
Hg1 Br2 2.4995(11) . ?
N1 C5 1.341(9) . ?
N1 C1 1.356(9) . ?
C1 C2 1.362(10) . ?
C2 C3 1.391(10) . ?
C3 C4 1.389(9) . ?
C3 C6 1.498(10) . ?
C4 C5 1.383(10) . ?
C6 O1 1.232(8) . ?
C6 N2 1.325(8) . ?
N2 C7 1.430(9) . ?
C7 C16 1.381(10) . ?
C7 C8 1.412(10) . ?
C8 C9 1.363(10) . ?
C9 C10 1.400(11) . ?
C10 C11 1.410(11) . ?
C10 C15 1.452(12) . ?
C11 C12 1.341(13) . ?
C12 C13 1.381(14) . ?
C13 C14 1.377(12) . ?
C14 C15 1.403(11) . ?
C15 C16 1.430(10) . ?
C16 C17 1.490(11) . ?
C17 C26 1.371(10) . ?
C17 C18 1.441(10) . ?
C18 C19 1.415(11) . ?
C18 C23 1.421(12) . ?
C19 C20 1.363(11) . ?
C20 C21 1.404(15) . ?
C21 C22 1.348(13) . ?
C22 C23 1.434(11) . ?
C23 C24 1.412(12) . ?
C24 C25 1.357(11) . ?
C25 C26 1.414(11) . ?
C26 N3 1.440(9) . ?
N3 C27 1.338(9) . ?
C27 O2 1.234(8) . ?
C27 C28 1.516(9) . ?
C28 C32 1.367(9) . ?
C28 C29 1.379(11) . ?
C29 C30 1.377(11) . ?
C30 N4 1.325(10) . ?
C31 N4 1.327(9) . ?
C31 C32 1.381(10) . ?
N4 Hg1 2.416(6) 2_655 ?
C40 Cl2 1.737(10) . ?
C40 Cl1 1.747(9) . ?
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 1.99 2.822(7) 157.6 .
N3 H3A O1 0.88 1.96 2.834(7) 170.3 4_546
