#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/73/7107350.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_7107350
loop_
_publ_author_name
'Christopher D. Jones'
'Jin Chong Tan'
'Gareth O. Lloyd'
_publ_section_title
;
 Supramolecular isomerism of a metallocyclic dipyridyldiamide ligand metal
 halide system generating isostructural (Hg, Co and Zn) porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              2110
_journal_paper_doi               10.1039/c2cc16691g
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C36 H28 Cl4 Hg2 N8 O4, 0.6(C S2)'
_chemical_formula_sum            'C36.6 H28 Cl4 Hg2 N8 O4 S1.2'
_chemical_formula_weight         1225.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.263(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.4559(2)
_cell_length_b                   11.6141(2)
_cell_length_c                   24.2824(5)
_cell_measurement_reflns_used    14379
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.1611
_cell_measurement_theta_min      3.0583
_cell_volume                     2090.15(8)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_molecular_graphics    Xseed
_computing_publication_material  Xseed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0246
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16684
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.26
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.700
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36922
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1165.6
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.930
_refine_diff_density_min         -1.495
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         3654
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0362
_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)+(0.0656P)²+7.0353P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                3457
_reflns_number_total             3654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc16691g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P21/n
_cod_original_formula_sum        'C36.60 H28 Cl4 Hg2 N8 O4 S1.20'
_cod_database_code               7107350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Hg1 Hg 0.17109(3) 0.144140(19) 0.225124(9) 0.01688(13) Uani 1 1 d .
Cl4 Cl 0.4768(2) 0.07088(13) 0.24046(6) 0.0209(3) Uani 1 1 d .
Cl5 Cl -0.0277(2) 0.20335(15) 0.28932(7) 0.0251(4) Uani 1 1 d .
O1 O 0.1889(7) 0.6385(3) 0.0443(2) 0.0204(10) Uani 1 1 d .
O5 O 0.3470(6) 0.3057(4) -0.06772(18) 0.0204(10) Uani 1 1 d .
N6 N 0.2691(7) 0.5023(4) -0.0160(2) 0.0151(10) Uani 1 1 d .
H6 H 0.2866 0.4278 -0.0192 0.018 Uiso 1 1 calc R
N8 N -0.0356(7) 0.0161(4) -0.1774(2) 0.0182(11) Uani 1 1 d .
N11 N 0.1819(7) 0.2782(4) 0.1555(2) 0.0149(10) Uani 1 1 d .
C12 C 0.2233(8) 0.5395(5) 0.0325(2) 0.0152(12) Uani 1 1 d .
C13 C 0.2709(8) 0.4674(5) 0.1299(2) 0.0158(12) Uani 1 1 d .
H13 H 0.3219 0.5401 0.1406 0.019 Uiso 1 1 calc R
C14 C 0.2430(8) 0.5284(5) -0.1163(2) 0.0117(12) Uani 1 1 d .
C15 C 0.1297(8) 0.2120(5) -0.1312(2) 0.0145(12) Uani 1 1 d .
C16 C 0.2926(8) 0.5715(5) -0.0629(2) 0.0135(12) Uani 1 1 d .
C17 C 0.3665(8) 0.6816(5) -0.0560(3) 0.0167(12) Uani 1 1 d .
H17 H 0.4063 0.7091 -0.0199 0.020 Uiso 1 1 calc R
C18 C 0.2250(8) 0.3154(5) -0.1054(2) 0.0145(12) Uani 1 1 d .
C19 C 0.2102(8) 0.4446(5) 0.0754(2) 0.0141(12) Uani 1 1 d .
C20 C 0.3272(8) 0.7098(5) -0.1551(3) 0.0185(13) Uani 1 1 d .
H20 H 0.3369 0.7575 -0.1864 0.022 Uiso 1 1 calc R
C22 C 0.2313(9) 0.1148(6) -0.1411(3) 0.0211(14) Uani 1 1 d .
H22 H 0.3583 0.1142 -0.1316 0.025 Uiso 1 1 calc R
C23 C 0.3821(8) 0.7511(5) -0.1019(3) 0.0188(13) Uani 1 1 d .
H23 H 0.4301 0.8267 -0.0971 0.023 Uiso 1 1 calc R
C24 C 0.2590(8) 0.5999(6) -0.1621(3) 0.0166(13) Uani 1 1 d .
H24 H 0.2224 0.5721 -0.1984 0.020 Uiso 1 1 calc R
C26 C 0.1439(9) 0.0198(5) -0.1651(3) 0.0204(14) Uani 1 1 d .
H26 H 0.2134 -0.0455 -0.1731 0.024 Uiso 1 1 calc R
C27 C -0.1342(9) 0.1083(6) -0.1668(3) 0.0181(13) Uani 1 1 d .
H27 H -0.2616 0.1050 -0.1751 0.022 Uiso 1 1 calc R
C34 C 0.1339(9) 0.3375(5) 0.0606(3) 0.0160(13) Uani 1 1 d .
H34 H 0.0913 0.3202 0.0232 0.019 Uiso 1 1 calc R
N1 N 0.1641(7) 0.4184(4) -0.1278(2) 0.0139(10) Uani 1 1 d .
H1 H 0.0664 0.4162 -0.1517 0.017 Uiso 1 1 calc R
C2 C 0.2560(9) 0.3822(6) 0.1689(3) 0.0179(13) Uani 1 1 d .
H2 H 0.2995 0.3971 0.2064 0.021 Uiso 1 1 calc R
C3 C -0.0563(9) 0.2080(5) -0.1442(3) 0.0181(13) Uani 1 1 d .
H3 H -0.1289 0.2728 -0.1376 0.022 Uiso 1 1 calc R
C4 C 0.1226(8) 0.2568(5) 0.1027(3) 0.0174(13) Uani 1 1 d .
H4 H 0.0707 0.1837 0.0933 0.021 Uiso 1 1 calc R
C1 C 0.0000 0.0000 0.0000 0.045(5) Uiso 0.60 2 d SPD
S2 S 0.169(2) -0.0681(17) 0.0189(8) 0.259(8) Uiso 0.60 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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
N11 Hg1 N8 102.68(18) . 3
N11 Hg1 Cl5 111.17(13) . .
N8 Hg1 Cl5 106.68(13) 3 .
N11 Hg1 Cl4 104.02(13) . .
N8 Hg1 Cl4 98.27(13) 3 .
Cl5 Hg1 Cl4 130.30(6) . .
C12 N6 C16 126.2(5) . .
C12 N6 H6 116.9 . .
C16 N6 H6 116.9 . .
C27 N8 C26 119.1(5) . .
C27 N8 Hg1 120.7(4) . 3
C26 N8 Hg1 119.9(4) . 3
C4 N11 C2 118.8(5) . .
C4 N11 Hg1 123.0(4) . .
C2 N11 Hg1 118.2(4) . .
O1 C12 N6 126.5(6) . .
O1 C12 C19 119.2(5) . .
N6 C12 C19 114.2(5) . .
C2 C13 C19 118.5(6) . .
C2 C13 H13 120.7 . .
C19 C13 H13 120.7 . .
C24 C14 C16 119.1(5) . .
C24 C14 N1 116.4(5) . .
C16 C14 N1 124.4(5) . .
C22 C15 C3 118.8(6) . .
C22 C15 C18 118.6(6) . .
C3 C15 C18 122.5(5) . .
C17 C16 C14 119.9(5) . .
C17 C16 N6 120.3(5) . .
C14 C16 N6 119.8(5) . .
C23 C17 C16 120.2(6) . .
C23 C17 H17 119.9 . .
C16 C17 H17 119.9 . .
O5 C18 N1 124.4(6) . .
O5 C18 C15 121.3(5) . .
N1 C18 C15 114.3(5) . .
C13 C19 C34 119.9(5) . .
C13 C19 C12 118.6(5) . .
C34 C19 C12 121.5(5) . .
C24 C20 C23 120.0(6) . .
C24 C20 H20 120.0 . .
C23 C20 H20 120.0 . .
C26 C22 C15 118.7(6) . .
C26 C22 H22 120.7 . .
C15 C22 H22 120.7 . .
C20 C23 C17 119.9(6) . .
C20 C23 H23 120.0 . .
C17 C23 H23 120.0 . .
C20 C24 C14 120.8(6) . .
C20 C24 H24 119.6 . .
C14 C24 H24 119.6 . .
N8 C26 C22 122.3(6) . .
N8 C26 H26 118.8 . .
C22 C26 H26 118.8 . .
N8 C27 C3 122.1(6) . .
N8 C27 H27 119.0 . .
C3 C27 H27 119.0 . .
C4 C34 C19 117.7(6) . .
C4 C34 H34 121.1 . .
C19 C34 H34 121.1 . .
C18 N1 C14 126.4(5) . .
C18 N1 H1 116.8 . .
C14 N1 H1 116.8 . .
N11 C2 C13 122.4(6) . .
N11 C2 H2 118.8 . .
C13 C2 H2 118.8 . .
C27 C3 C15 118.9(6) . .
C27 C3 H3 120.5 . .
C15 C3 H3 120.5 . .
N11 C4 C34 122.6(6) . .
N11 C4 H4 118.7 . .
C34 C4 H4 118.7 . .
S2 C1 S2 180.0(19) . 3
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N11 2.307(5) .
Hg1 N8 2.360(5) 3
Hg1 Cl5 2.3674(15) .
Hg1 Cl4 2.4234(15) .
O1 C12 1.219(7) .
O5 C18 1.223(7) .
N6 C12 1.332(8) .
N6 C16 1.419(7) .
N6 H6 0.8800 .
N8 C27 1.340(8) .
N8 C26 1.340(8) .
N8 Hg1 2.360(5) 3
N11 C4 1.333(8) .
N11 C2 1.353(8) .
C12 C19 1.527(8) .
C13 C2 1.382(9) .
C13 C19 1.379(9) .
C13 H13 0.9500 .
C14 C24 1.403(9) .
C14 C16 1.401(8) .
C14 N1 1.422(8) .
C15 C22 1.394(9) .
C15 C3 1.389(9) .
C15 C18 1.498(8) .
C16 C17 1.395(9) .
C17 C23 1.392(9) .
C17 H17 0.9500 .
C18 N1 1.371(8) .
C19 C34 1.398(8) .
C20 C24 1.379(9) .
C20 C23 1.395(9) .
C20 H20 0.9500 .
C22 C26 1.378(9) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 H24 0.9500 .
C26 H26 0.9500 .
C27 C3 1.382(9) .
C27 H27 0.9500 .
C34 C4 1.395(9) .
C34 H34 0.9500 .
N1 H1 0.8800 .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 H4 0.9500 .
C1 S2 1.517(9) .
C1 S2 1.517(9) 3
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
N8 Hg1 N11 C4 -0.8(5) 3
Cl5 Hg1 N11 C4 -114.6(5) .
Cl4 Hg1 N11 C4 101.2(5) .
N8 Hg1 N11 C2 -179.1(4) 3
Cl5 Hg1 N11 C2 67.2(5) .
Cl4 Hg1 N11 C2 -77.1(4) .
C16 N6 C12 O1 2.1(10) .
C16 N6 C12 C19 -179.4(5) .
C24 C14 C16 C17 -3.7(9) .
N1 C14 C16 C17 -178.9(5) .
C24 C14 C16 N6 177.0(5) .
N1 C14 C16 N6 1.7(9) .
C12 N6 C16 C17 35.9(9) .
C12 N6 C16 C14 -144.7(6) .
C14 C16 C17 C23 3.5(9) .
N6 C16 C17 C23 -177.2(5) .
C22 C15 C18 O5 -40.7(9) .
C3 C15 C18 O5 137.4(6) .
C22 C15 C18 N1 138.9(6) .
C3 C15 C18 N1 -43.0(8) .
C2 C13 C19 C34 0.6(9) .
C2 C13 C19 C12 178.9(6) .
O1 C12 C19 C13 -40.0(9) .
N6 C12 C19 C13 141.4(6) .
O1 C12 C19 C34 138.2(6) .
N6 C12 C19 C34 -40.4(8) .
C3 C15 C22 C26 2.1(10) .
C18 C15 C22 C26 -179.8(6) .
C24 C20 C23 C17 -0.5(9) .
C16 C17 C23 C20 -1.4(9) .
C23 C20 C24 C14 0.3(9) .
C16 C14 C24 C20 1.8(9) .
N1 C14 C24 C20 177.4(5) .
C27 N8 C26 C22 0.8(10) .
Hg1 N8 C26 C22 174.9(5) 3
C15 C22 C26 N8 -2.3(10) .
C26 N8 C27 C3 0.9(9) .
Hg1 N8 C27 C3 -173.1(5) 3
C13 C19 C34 C4 0.0(9) .
C12 C19 C34 C4 -178.2(6) .
O5 C18 N1 C14 7.8(9) .
C15 C18 N1 C14 -171.8(5) .
C24 C14 N1 C18 135.4(6) .
C16 C14 N1 C18 -49.2(9) .
C4 N11 C2 C13 0.7(9) .
Hg1 N11 C2 C13 179.0(5) .
C19 C13 C2 N11 -1.0(9) .
N8 C27 C3 C15 -1.0(10) .
C22 C15 C3 C27 -0.5(9) .
C18 C15 C3 C27 -178.5(6) .
C2 N11 C4 C34 -0.1(9) .
Hg1 N11 C4 C34 -178.3(5) .
C19 C34 C4 N11 -0.3(9) .
