#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200382.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_7200382
loop_
_publ_author_name
'Park, Sunhong'
'Lee, So Young'
'Jo, Minhye'
'Lee, Jai Young'
'Lee, Shim Sung'
_publ_section_title
;
 Molecular botanical garden: assembly of supramolecular silver(I) and
 mercury(II) complexes of NS2-donor macrocycles with flower-, leaf- and
 tree-shaped structures
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              43
_journal_paper_doi               10.1039/b814051k
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C12 H17 Br4 Hg2 N S2'
_chemical_formula_weight         960.21
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 104.114(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5645(11)
_cell_length_b                   11.9094(10)
_cell_length_c                   12.4053(10)
_cell_measurement_reflns_used    2643
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.31
_cell_volume                     1943.5(3)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_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  0.0857
_diffrn_reflns_av_sigmaI/netI    0.1607
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8437
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    24.210
_exptl_absorpt_correction_type   'empirical (SADABS)'
_exptl_absorpt_process_details
;
Ratio of minimum to maximum apparent transmission: 0.293163
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         4.920
_refine_diff_density_min         -5.943
_refine_diff_density_rms         0.561
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0778
_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)+(0.0999P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1806
_refine_ls_wR_factor_ref         0.2120
_reflns_number_gt                2731
_reflns_number_total             3943
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814051k.txt
_cod_data_source_block           Complex4
_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_sg_symbol_H-M      P2(1)/c
_cod_database_code               7200382
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 0.95899(6) 0.95091(6) 0.16028(5) 0.0280(3) Uani 1 1 d . . .
Hg2 Hg 1.36481(7) 0.98036(6) 0.36336(6) 0.0358(3) Uani 1 1 d . . .
Br1 Br 0.96891(17) 0.81295(16) 0.01210(14) 0.0354(5) Uani 1 1 d . . .
Br2 Br 1.13781(16) 0.96155(15) 0.31221(17) 0.0363(5) Uani 1 1 d . . .
Br3 Br 1.38653(16) 0.96754(16) 0.57363(15) 0.0328(5) Uani 1 1 d . . .
Br4 Br 1.38353(18) 0.82637(14) 0.23490(14) 0.0335(5) Uani 1 1 d . . .
S1 S 0.8969(4) 1.1436(3) 0.1970(3) 0.0245(10) Uani 1 1 d . . .
S2 S 0.6361(4) 0.6917(3) 0.1898(3) 0.0244(10) Uani 1 1 d . . .
N1 N 0.8825(12) 0.8947(12) 0.3064(10) 0.022(3) Uani 1 1 d . . .
H1 H 0.9271 0.8416 0.3505 0.027 Uiso 1 1 calc R . .
C1 C 0.6307(15) 1.0593(14) 0.1034(13) 0.024(4) Uani 1 1 d . . .
H1A H 0.6078 1.1206 0.1398 0.029 Uiso 1 1 calc R . .
C2 C 0.5813(14) 0.9585(12) 0.0977(14) 0.021(4) Uani 1 1 d . . .
H2A H 0.5257 0.9493 0.1310 0.025 Uiso 1 1 calc R . .
C3 C 0.6140(15) 0.8693(14) 0.0422(12) 0.027(4) Uani 1 1 d . . .
C4 C 0.6883(15) 0.8874(15) -0.0169(13) 0.026(4) Uani 1 1 d . . .
H4A H 0.7053 0.8298 -0.0623 0.032 Uiso 1 1 calc R . .
C5 C 0.7346(17) 0.9862(16) -0.0084(12) 0.032(5) Uani 1 1 d . . .
H5A H 0.7847 0.9982 -0.0490 0.038 Uiso 1 1 calc R . .
C6 C 0.7128(14) 1.0743(12) 0.0579(12) 0.018(3) Uani 1 1 d . . .
C7 C 0.7824(15) 1.1752(14) 0.0824(14) 0.026(4) Uani 1 1 d . . .
H7A H 0.7452 1.2395 0.1041 0.031 Uiso 1 1 calc R . .
H7B H 0.8042 1.1966 0.0146 0.031 Uiso 1 1 calc R . .
C8 C 0.8401(15) 1.1018(13) 0.3104(14) 0.026(4) Uani 1 1 d . . .
H8A H 0.8436 1.1663 0.3615 0.031 Uiso 1 1 calc R . .
H8B H 0.7674 1.0846 0.2788 0.031 Uiso 1 1 calc R . .
C9 C 0.8890(16) 1.0025(14) 0.3763(13) 0.026(4) Uani 1 1 d . . .
H9A H 0.8556 0.9890 0.4377 0.031 Uiso 1 1 calc R . .
H9B H 0.9614 1.0199 0.4096 0.031 Uiso 1 1 calc R . .
C10 C 0.7763(17) 0.8476(14) 0.2880(13) 0.029(5) Uani 1 1 d . . .
H10A H 0.7264 0.9038 0.2488 0.035 Uiso 1 1 calc R . .
H10B H 0.7612 0.8313 0.3605 0.035 Uiso 1 1 calc R . .
C12 C 0.5719(16) 0.7538(13) 0.0535(13) 0.027(4) Uani 1 1 d . . .
H12A H 0.5825 0.7050 -0.0072 0.033 Uiso 1 1 calc R . .
H12B H 0.4979 0.7590 0.0474 0.033 Uiso 1 1 calc R . .
C11 C 0.7665(14) 0.7387(14) 0.2182(14) 0.023(4) Uani 1 1 d . . .
H11A H 0.8122 0.6802 0.2596 0.028 Uiso 1 1 calc R . .
H11B H 0.7859 0.7534 0.1476 0.028 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'
S S 0.1246 0.1234 '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'
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 Br1 119.0(3) . . ?
N1 Hg1 S1 83.8(4) . . ?
Br1 Hg1 S1 144.35(10) . . ?
N1 Hg1 Br2 88.0(3) . . ?
Br1 Hg1 Br2 110.26(7) . . ?
S1 Hg1 Br2 96.57(10) . . ?
Br4 Hg2 Br3 127.32(7) . . ?
Br4 Hg2 S2 123.15(11) . 2_755 ?
Br3 Hg2 S2 107.98(10) . 2_755 ?
Br4 Hg2 Br2 93.99(7) . . ?
Br3 Hg2 Br2 93.92(7) . . ?
S2 Hg2 Br2 94.45(12) 2_755 . ?
Hg1 Br2 Hg2 148.99(9) . . ?
C8 S1 C7 102.2(9) . . ?
C8 S1 Hg1 96.5(5) . . ?
C7 S1 Hg1 107.3(6) . . ?
C11 S2 C12 105.9(9) . . ?
C11 S2 Hg2 107.0(6) . 2_745 ?
C12 S2 Hg2 100.5(5) . 2_745 ?
C10 N1 C9 108.4(15) . . ?
C10 N1 Hg1 124.3(9) . . ?
C9 N1 Hg1 102.6(10) . . ?
C2 C1 C6 121.8(16) . . ?
C1 C2 C3 118.8(19) . . ?
C2 C3 C4 119.9(16) . . ?
C2 C3 C12 118.3(19) . . ?
C4 C3 C12 121.7(17) . . ?
C5 C4 C3 118.8(17) . . ?
C4 C5 C6 123(2) . . ?
C1 C6 C5 116.7(17) . . ?
C1 C6 C7 123.2(15) . . ?
C5 C6 C7 120.0(18) . . ?
C6 C7 S1 110.8(11) . . ?
C9 C8 S1 114.9(14) . . ?
C8 C9 N1 113.2(13) . . ?
N1 C10 C11 110.1(17) . . ?
C3 C12 S2 110.1(10) . . ?
C10 C11 S2 108.4(14) . . ?
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 2.393(15) . ?
Hg1 Br1 2.4935(19) . ?
Hg1 S1 2.524(4) . ?
Hg1 Br2 2.6874(19) . ?
Hg2 Br4 2.4828(19) . ?
Hg2 Br3 2.557(2) . ?
Hg2 S2 2.601(4) 2_755 ?
Hg2 Br2 2.997(2) . ?
S1 C8 1.829(19) . ?
S1 C7 1.870(17) . ?
S2 C11 1.806(18) . ?
S2 C12 1.856(16) . ?
S2 Hg2 2.601(4) 2_745 ?
N1 C10 1.51(3) . ?
N1 C9 1.54(2) . ?
C1 C2 1.37(2) . ?
C1 C6 1.38(3) . ?
C2 C3 1.40(2) . ?
C3 C4 1.40(3) . ?
C3 C12 1.51(2) . ?
C4 C5 1.33(3) . ?
C5 C6 1.41(3) . ?
C6 C7 1.51(2) . ?
C8 C9 1.50(2) . ?
C10 C11 1.55(2) . ?
