#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:53:23 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179994 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/88/7028835.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_7028835
loop_
_publ_author_name
'Larpent, Patrick'
'Jouaiti, Abdelaziz'
'Kyritsakas, Nathalie'
'Hosseini, Mir Wais'
_publ_section_title
;
 Molecular tectonics: homochiral coordination networks based on
 combinations of a chiral neutral tecton with Hg(II), Cu(II) or Ni(II)
 neutral complexes as metallatectons.
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2000
_journal_page_last               2006
_journal_paper_doi               10.1039/c3dt52850b
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C32 H26 Cl2 Hg N4 O4'
_chemical_formula_sum            'C32 H26 Cl2 Hg N4 O4'
_chemical_formula_weight         802.06
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.6201(6)
_cell_length_b                   29.5433(9)
_cell_length_c                   5.0964(2)
_cell_measurement_reflns_used    7451
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.76
_cell_volume                     3255.22(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0653
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            49104
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_correction_T_max  0.9078
_exptl_absorpt_correction_T_min  0.7562
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.945
_refine_diff_density_rms         0.167
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.037(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         7416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0633P)²+14.7050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1372
_reflns_number_gt                6040
_reflns_number_total             7416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52850b.txt
_cod_data_source_block           e2220a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)2(1)2
_cod_database_code               7028835
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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
Hg1 Hg 0.242702(18) -0.121593(9) 1.52515(6) 0.03744(13) Uani 1 1 d .
Cl1 Cl 0.34862(15) -0.11921(10) 1.6239(6) 0.0594(8) Uani 1 1 d .
Cl2 Cl 0.13643(14) -0.12427(9) 1.6093(5) 0.0528(7) Uani 1 1 d .
N1 N 0.2431(4) -0.0600(2) 1.2029(14) 0.039(2) Uani 1 1 d .
C1 C 0.2951(5) -0.0438(4) 1.116(2) 0.041(3) Uani 1 1 d .
H1 H 0.3331 -0.0543 1.1872 0.050 Uiso 1 1 calc R
C2 C 0.2958(5) -0.0112(4) 0.919(2) 0.045(3) Uani 1 1 d .
H2 H 0.3342 0.0005 0.8603 0.054 Uiso 1 1 calc R
C3 C 0.2423(5) 0.0042(3) 0.8096(16) 0.037(2) Uani 1 1 d .
C4 C 0.1871(6) -0.0125(3) 0.902(2) 0.044(3) Uani 1 1 d .
H4 H 0.1488 -0.0025 0.8312 0.053 Uiso 1 1 calc R
C5 C 0.1890(5) -0.0449(4) 1.104(2) 0.045(3) Uani 1 1 d .
H5 H 0.1512 -0.0564 1.1720 0.054 Uiso 1 1 calc R
C6 C 0.2415(6) 0.0374(3) 0.6032(16) 0.043(3) Uani 1 1 d .
C7 C 0.2413(5) 0.0649(3) 0.4368(17) 0.036(2) Uani 1 1 d .
C8 C 0.2421(5) 0.0983(3) 0.2278(15) 0.035(2) Uani 1 1 d .
C9 C 0.2957(5) 0.1194(3) 0.1477(18) 0.039(2) Uani 1 1 d .
C10 C 0.2960(5) 0.1509(3) -0.064(2) 0.040(2) Uani 1 1 d .
C11 C 0.2432(5) 0.1627(3) -0.2022(16) 0.039(2) Uani 1 1 d .
C12 C 0.1893(5) 0.1417(3) -0.1188(16) 0.031(2) Uani 1 1 d .
C13 C 0.1874(5) 0.1106(3) 0.0921(17) 0.035(2) Uani 1 1 d .
C14 C 0.3594(5) 0.1174(3) 0.254(2) 0.044(2) Uani 1 1 d .
O1 O 0.3780(3) 0.0945(2) 0.4358(16) 0.0550(19) Uani 1 1 d .
N2 N 0.3953(4) 0.1467(3) 0.1054(17) 0.048(2) Uani 1 1 d .
C15 C 0.3612(5) 0.1674(3) -0.096(2) 0.046(3) Uani 1 1 d .
O2 O 0.3810(4) 0.1926(2) -0.2554(15) 0.058(2) Uani 1 1 d .
C16 C 0.4619(6) 0.1544(5) 0.152(3) 0.071(4) Uani 1 1 d .
H16 H 0.4721 0.1375 0.3168 0.086 Uiso 1 1 calc R
C17 C 0.4735(5) 0.2044(4) 0.213(3) 0.060(3) Uani 1 1 d .
H17A H 0.4625 0.2231 0.0590 0.072 Uiso 1 1 calc R
H17B H 0.4475 0.2140 0.3629 0.072 Uiso 1 1 calc R
C18 C 0.5389(7) 0.2103(7) 0.277(4) 0.132(9) Uani 1 1 d .
H18A H 0.5537 0.1839 0.3754 0.198 Uiso 1 1 calc R
H18B H 0.5441 0.2376 0.3843 0.198 Uiso 1 1 calc R
H18C H 0.5629 0.2134 0.1149 0.198 Uiso 1 1 calc R
C19 C 0.5021(9) 0.1354(6) -0.053(4) 0.126(7) Uani 1 1 d .
H19A H 0.4880 0.1048 -0.0977 0.189 Uiso 1 1 calc R
H19B H 0.5448 0.1340 0.0116 0.189 Uiso 1 1 calc R
H19C H 0.5003 0.1546 -0.2094 0.189 Uiso 1 1 calc R
C20 C 0.1238(5) 0.0953(3) 0.127(2) 0.042(3) Uani 1 1 d .
O3 O 0.1043(4) 0.0681(2) 0.2840(14) 0.0477(19) Uani 1 1 d .
N3 N 0.0889(4) 0.1171(3) -0.0740(15) 0.0395(18) Uani 1 1 d .
C21 C 0.1260(5) 0.1446(3) -0.2241(19) 0.040(3) Uani 1 1 d .
O4 O 0.1073(4) 0.1671(2) -0.4044(13) 0.052(2) Uani 1 1 d .
C22 C 0.0238(6) 0.1108(3) -0.1147(19) 0.044(3) Uani 1 1 d .
H22 H 0.0122 0.1281 -0.2760 0.053 Uiso 1 1 calc R
C23 C -0.0158(6) 0.1292(3) 0.113(2) 0.051(3) Uani 1 1 d .
H23A H -0.0599 0.1223 0.0795 0.061 Uiso 1 1 calc R
H23B H -0.0036 0.1140 0.2782 0.061 Uiso 1 1 calc R
C24 C -0.0076(6) 0.1788(4) 0.140(3) 0.066(4) Uani 1 1 d .
H24A H 0.0366 0.1861 0.1384 0.099 Uiso 1 1 calc R
H24B H -0.0259 0.1889 0.3058 0.099 Uiso 1 1 calc R
H24C H -0.0281 0.1942 -0.0066 0.099 Uiso 1 1 calc R
C25 C 0.0072(6) 0.0590(4) -0.167(3) 0.063(3) Uani 1 1 d .
H25A H 0.0324 0.0475 -0.3121 0.094 Uiso 1 1 calc R
H25B H -0.0367 0.0564 -0.2113 0.094 Uiso 1 1 calc R
H25C H 0.0158 0.0413 -0.0081 0.094 Uiso 1 1 calc R
C26 C 0.2455(5) 0.1953(3) -0.4091(16) 0.037(2) Uani 1 1 d .
C27 C 0.2482(5) 0.2222(3) -0.5814(17) 0.039(2) Uani 1 1 d .
C28 C 0.2493(5) 0.2551(2) -0.7892(15) 0.033(2) Uani 1 1 d .
C29 C 0.3053(5) 0.2715(4) -0.881(2) 0.042(3) Uani 1 1 d .
H29 H 0.3430 0.2612 -0.8060 0.050 Uiso 1 1 calc R
C30 C 0.3058(5) 0.3031(3) -1.084(2) 0.037(3) Uani 1 1 d .
H30 H 0.3447 0.3141 -1.1440 0.044 Uiso 1 1 calc R
N4 N 0.2566(4) 0.3182(2) -1.1945(13) 0.0337(18) Uani 1 1 d .
C31 C 0.2025(5) 0.3015(4) -1.101(2) 0.040(3) Uani 1 1 d .
H31 H 0.1655 0.3120 -1.1805 0.048 Uiso 1 1 calc R
C32 C 0.1966(5) 0.2712(3) -0.904(2) 0.043(3) Uani 1 1 d .
H32 H 0.1570 0.2614 -0.8464 0.052 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'
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
Cl2 Hg1 Cl1 157.05(10) . .
Cl2 Hg1 N4 96.2(2) . 3_545
Cl1 Hg1 N4 99.4(2) . 3_545
Cl2 Hg1 N1 98.7(2) . .
Cl1 Hg1 N1 96.8(2) . .
N4 Hg1 N1 94.5(2) 3_545 .
C1 N1 C5 120.0(8) . .
C1 N1 Hg1 120.3(6) . .
C5 N1 Hg1 119.6(7) . .
N1 C1 C2 120.7(10) . .
N1 C1 H1 119.7 . .
C2 C1 H1 119.7 . .
C3 C2 C1 121.2(10) . .
C3 C2 H2 119.4 . .
C1 C2 H2 119.4 . .
C2 C3 C4 118.5(8) . .
C2 C3 C6 122.5(10) . .
C4 C3 C6 119.0(10) . .
C3 C4 C5 118.1(10) . .
C3 C4 H4 121.0 . .
C5 C4 H4 121.0 . .
N1 C5 C4 121.6(10) . .
N1 C5 H5 119.2 . .
C4 C5 H5 119.2 . .
C7 C6 C3 179.1(12) . .
C6 C7 C8 178.7(11) . .
C9 C8 C13 116.2(7) . .
C9 C8 C7 122.3(9) . .
C13 C8 C7 121.5(9) . .
C8 C9 C10 121.6(9) . .
C8 C9 C14 131.0(9) . .
C10 C9 C14 107.3(9) . .
C11 C10 C9 123.0(9) . .
C11 C10 C15 129.6(9) . .
C9 C10 C15 107.4(9) . .
C10 C11 C12 115.1(8) . .
C10 C11 C26 121.0(10) . .
C12 C11 C26 123.8(10) . .
C11 C12 C13 123.2(9) . .
C11 C12 C21 130.0(8) . .
C13 C12 C21 106.8(8) . .
C12 C13 C8 120.8(9) . .
C12 C13 C20 108.8(8) . .
C8 C13 C20 130.4(8) . .
O1 C14 N2 125.2(11) . .
O1 C14 C9 127.5(10) . .
N2 C14 C9 107.2(9) . .
C14 N2 C15 112.2(10) . .
C14 N2 C16 123.6(9) . .
C15 N2 C16 124.2(9) . .
O2 C15 N2 126.0(11) . .
O2 C15 C10 128.2(11) . .
N2 C15 C10 105.8(8) . .
C19 C16 N2 113.7(14) . .
C19 C16 C17 114.5(12) . .
N2 C16 C17 110.0(10) . .
C19 C16 H16 105.9 . .
N2 C16 H16 105.9 . .
C17 C16 H16 105.9 . .
C18 C17 C16 108.7(12) . .
C18 C17 H17A 110.0 . .
C16 C17 H17A 110.0 . .
C18 C17 H17B 110.0 . .
C16 C17 H17B 110.0 . .
H17A C17 H17B 108.3 . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O3 C20 N3 126.3(11) . .
O3 C20 C13 127.8(10) . .
N3 C20 C13 105.8(8) . .
C21 N3 C20 111.0(9) . .
C21 N3 C22 124.6(8) . .
C20 N3 C22 124.4(8) . .
O4 C21 N3 123.8(11) . .
O4 C21 C12 128.6(10) . .
N3 C21 C12 107.6(8) . .
N3 C22 C23 113.0(8) . .
N3 C22 C25 111.6(9) . .
C23 C22 C25 109.7(9) . .
N3 C22 H22 107.4 . .
C23 C22 H22 107.4 . .
C25 C22 H22 107.4 . .
C24 C23 C22 110.6(10) . .
C24 C23 H23A 109.5 . .
C22 C23 H23A 109.5 . .
C24 C23 H23B 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 108.1 . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C27 C26 C11 179.2(13) . .
C26 C27 C28 178.2(12) . .
C32 C28 C29 117.7(7) . .
C32 C28 C27 122.4(9) . .
C29 C28 C27 119.9(9) . .
C28 C29 C30 119.4(9) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
N4 C30 C29 123.4(10) . .
N4 C30 H30 118.3 . .
C29 C30 H30 118.3 . .
C30 N4 C31 115.7(7) . .
C30 N4 Hg1 123.2(6) . 3
C31 N4 Hg1 120.8(6) . 3
C32 C31 N4 125.7(9) . .
C32 C31 H31 117.1 . .
N4 C31 H31 117.1 . .
C31 C32 C28 118.0(9) . .
C31 C32 H32 121.0 . .
C28 C32 H32 121.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 Cl2 2.339(3) .
Hg1 Cl1 2.346(3) .
Hg1 N4 2.450(6) 3_545
Hg1 N1 2.451(7) .
N1 C1 1.300(13) .
N1 C5 1.351(13) .
C1 C2 1.389(14) .
C1 H1 0.9500 .
C2 C3 1.363(14) .
C2 H2 0.9500 .
C3 C4 1.373(15) .
C3 C6 1.438(11) .
C4 C5 1.404(13) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.175(12) .
C7 C8 1.452(11) .
C8 C9 1.377(14) .
C8 C13 1.418(13) .
C9 C10 1.426(13) .
C9 C14 1.480(15) .
C10 C11 1.385(14) .
C10 C15 1.500(15) .
C11 C12 1.388(14) .
C11 C26 1.429(11) .
C12 C13 1.413(12) .
C12 C21 1.473(14) .
C13 C20 1.458(15) .
C14 O1 1.216(12) .
C14 N2 1.387(13) .
N2 C15 1.402(13) .
N2 C16 1.477(16) .
C15 O2 1.184(12) .
C16 C19 1.47(2) .
C16 C17 1.529(18) .
C16 H16 1.0000 .
C17 C18 1.463(18) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 O3 1.211(12) .
C20 N3 1.423(12) .
N3 C21 1.375(12) .
N3 C22 1.435(14) .
C21 O4 1.204(11) .
C22 C23 1.540(15) .
C22 C25 1.593(14) .
C22 H22 1.0000 .
C23 C24 1.483(14) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.187(12) .
C27 C28 1.438(11) .
C28 C32 1.365(14) .
C28 C29 1.384(14) .
C29 C30 1.396(13) .
C29 H29 0.9500 .
C30 N4 1.284(12) .
C30 H30 0.9500 .
N4 C31 1.358(12) .
N4 Hg1 2.450(6) 3
C31 C32 1.350(13) .
C31 H31 0.9500 .
C32 H32 0.9500 .
