#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:21:06 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180334 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/03/7200380.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_7200380
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           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.2813(8)
_cell_length_b                   8.1124(4)
_cell_length_c                   26.4524(12)
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.23
_cell_volume                     3923.0(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 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.1028
_diffrn_reflns_av_sigmaI/netI    0.0866
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            23045
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    23.988
_exptl_absorpt_correction_type   'multi-scan (SADABS)'
_exptl_absorpt_process_details
;
Ratio of minimum to maximum apparent transmission: 0.298743
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3424
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         3.212
_refine_diff_density_min         -2.494
_refine_diff_density_rms         0.361
_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     190
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0463
_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)+(0.0479P)²+15.7786P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                3309
_reflns_number_total             4740
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b814051k.txt
_cod_data_source_block           Complex3a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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      Pbca
_cod_database_code               7200380
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-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
_atom_site_disorder_assembly
_atom_site_disorder_group
Hg1 Hg 0.03743(2) 1.06932(5) 0.093096(16) 0.02424(13) Uani 1 1 d . . .
Hg2 Hg -0.21878(2) 1.25512(5) 0.117073(18) 0.02546(13) Uani 1 1 d . . .
Br1 Br 0.11564(7) 1.24847(13) 0.04251(4) 0.0291(3) Uani 1 1 d . . .
Br2 Br -0.24776(7) 1.04150(13) 0.05052(4) 0.0317(3) Uani 1 1 d . . .
Br3 Br -0.29643(6) 1.38331(14) 0.18637(4) 0.0244(2) Uani 1 1 d . . .
Br4 Br -0.08225(6) 1.31257(13) 0.13817(5) 0.0260(3) Uani 1 1 d . . .
S1 S 0.06856(16) 0.7748(3) 0.03280(11) 0.0244(6) Uani 1 1 d . . .
S2 S 0.06798(14) 1.1213(3) 0.19808(10) 0.0195(5) Uani 1 1 d . . .
N1 N -0.0377(4) 0.8893(9) 0.1271(3) 0.0144(17) Uani 1 1 d . . .
H1 H -0.0815 0.9477 0.1341 0.017 Uiso 1 1 calc R . .
C1 C 0.1725(5) 0.8546(13) 0.1378(4) 0.019(2) Uani 1 1 d . . .
H1A H 0.1824 0.9526 0.1194 0.022 Uiso 1 1 calc R . .
C2 C 0.1654(6) 0.7080(13) 0.1125(4) 0.018(2) Uani 1 1 d . . .
C3 C 0.1575(6) 0.7036(14) 0.0553(4) 0.025(2) Uani 1 1 d . . .
H3A H 0.1654 0.5891 0.0435 0.030 Uiso 1 1 calc R . .
H3B H 0.1962 0.7732 0.0401 0.030 Uiso 1 1 calc R . .
C4 C 0.0033(6) 0.6571(14) 0.0692(4) 0.024(2) Uani 1 1 d . . .
H4A H -0.0171 0.5690 0.0475 0.029 Uiso 1 1 calc R . .
H4B H 0.0293 0.6032 0.0976 0.029 Uiso 1 1 calc R . .
C5 C -0.0581(6) 0.7563(13) 0.0901(5) 0.024(2) Uani 1 1 d . . .
H5A H -0.0928 0.6803 0.1069 0.029 Uiso 1 1 calc R . .
H5B H -0.0843 0.8083 0.0615 0.029 Uiso 1 1 calc R . .
C6 C -0.0109(6) 0.8270(12) 0.1767(4) 0.017(2) Uani 1 1 d . . .
H6A H 0.0351 0.7650 0.1712 0.020 Uiso 1 1 calc R . .
H6B H -0.0474 0.7494 0.1907 0.020 Uiso 1 1 calc R . .
C7 C 0.0030(6) 0.9618(12) 0.2149(4) 0.018(2) Uani 1 1 d . . .
H7A H 0.0201 0.9092 0.2466 0.021 Uiso 1 1 calc R . .
H7B H -0.0444 1.0156 0.2225 0.021 Uiso 1 1 calc R . .
C8 C 0.1560(5) 1.0299(13) 0.2151(4) 0.021(2) Uani 1 1 d . . .
H8A H 0.1961 1.1042 0.2043 0.025 Uiso 1 1 calc R . .
H8B H 0.1589 1.0172 0.2523 0.025 Uiso 1 1 calc R . .
C9 C 0.1655(5) 0.8618(12) 0.1899(4) 0.017(2) Uani 1 1 d . . .
C10 C 0.1603(6) 0.7199(13) 0.2175(4) 0.023(2) Uani 1 1 d . . .
H10A H 0.1583 0.7243 0.2534 0.028 Uiso 1 1 calc R . .
C11 C 0.1579(5) 0.5672(13) 0.1923(4) 0.021(2) Uani 1 1 d . . .
H11A H 0.1552 0.4682 0.2114 0.025 Uiso 1 1 calc R . .
C12 C 0.1594(5) 0.5598(13) 0.1406(5) 0.025(3) Uani 1 1 d . . .
H12A H 0.1564 0.4566 0.1237 0.031 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 170.8(2) . . ?
N1 Hg1 S2 79.8(2) . . ?
Br1 Hg1 S2 109.27(6) . . ?
N1 Hg1 S1 78.6(2) . . ?
Br1 Hg1 S1 94.20(6) . . ?
S2 Hg1 S1 127.62(8) . . ?
Br2 Hg2 Br3 131.78(4) . . ?
Br2 Hg2 Br4 118.29(4) . . ?
Br3 Hg2 Br4 107.94(4) . . ?
Br2 Hg2 Br2 94.60(4) . 8_565 ?
Br3 Hg2 Br2 89.57(4) . 8_565 ?
Br4 Hg2 Br2 100.62(4) . 8_565 ?
Hg2 Br2 Hg2 99.57(4) . 8 ?
C4 S1 C3 104.3(5) . . ?
C4 S1 Hg1 90.7(3) . . ?
C3 S1 Hg1 104.7(4) . . ?
C7 S2 C8 103.1(5) . . ?
C7 S2 Hg1 90.3(3) . . ?
C8 S2 Hg1 110.5(3) . . ?
C6 N1 C5 114.4(8) . . ?
C6 N1 Hg1 112.4(6) . . ?
C5 N1 Hg1 111.4(6) . . ?
C2 C1 C9 120.9(10) . . ?
C1 C2 C12 119.2(10) . . ?
C1 C2 C3 121.0(9) . . ?
C12 C2 C3 119.6(10) . . ?
C2 C3 S1 113.7(7) . . ?
C5 C4 S1 114.2(8) . . ?
C4 C5 N1 116.2(8) . . ?
N1 C6 C7 113.6(8) . . ?
C6 C7 S2 117.5(7) . . ?
C9 C8 S2 110.8(6) . . ?
C10 C9 C1 120.2(10) . . ?
C10 C9 C8 120.8(10) . . ?
C1 C9 C8 118.8(9) . . ?
C9 C10 C11 119.4(10) . . ?
C12 C11 C10 120.8(10) . . ?
C11 C12 C2 119.2(10) . . ?
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 2.198(8) . ?
Hg1 Br1 2.4387(12) . ?
Hg1 S2 2.864(3) . ?
Hg1 S1 2.928(3) . ?
Hg2 Br2 2.5265(12) . ?
Hg2 Br3 2.5410(11) . ?
Hg2 Br4 2.5998(12) . ?
Hg2 Br2 2.9783(12) 8_565 ?
Br2 Hg2 2.9783(12) 8 ?
S1 C4 1.807(11) . ?
S1 C3 1.826(11) . ?
S2 C7 1.813(10) . ?
S2 C8 1.828(10) . ?
N1 C6 1.487(12) . ?
N1 C5 1.505(13) . ?
C1 C2 1.371(14) . ?
C1 C9 1.386(14) . ?
C2 C12 1.418(15) . ?
C2 C3 1.519(15) . ?
C4 C5 1.487(14) . ?
C6 C7 1.511(14) . ?
C8 C9 1.528(14) . ?
C9 C10 1.366(15) . ?
C10 C11 1.407(15) . ?
C11 C12 1.370(15) . ?
