#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:32:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179484 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/81/4338130.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_4338130
loop_
_publ_author_name
'Lee, Hyeong-Hwan'
'Park, In-Hyeok'
'Lee, Shim Sung'
_publ_section_title
;
 Cooperative Effect of Anion and Mole Ratio on the Coordination Modes of
 an NO2S3-Donor Macrocycle.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4763
_journal_page_last               4769
_journal_paper_doi               10.1021/ic500594f
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C50 H50 Br12 Hg6 N2 O4 S6'
_chemical_formula_weight         3097.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 96.8680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.6711(7)
_cell_length_b                   13.2665(3)
_cell_length_c                   15.1019(3)
_cell_measurement_reflns_used    9894
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.91
_cell_measurement_theta_min      2.18
_cell_volume                     6896.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54085
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.18
_exptl_absorpt_coefficient_mu    20.484
_exptl_absorpt_correction_T_max  0.4946
_exptl_absorpt_correction_T_min  0.1552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.984
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         8.190
_refine_diff_density_min         -6.888
_refine_diff_density_rms         0.437
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6793
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0710
_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)+(0.0823P)²+1223.6617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1966
_refine_ls_wR_factor_ref         0.2088
_reflns_number_gt                5583
_reflns_number_total             6793
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500594f_si_003.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/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 

 Adding full bibliography for 4338128--4338130.cif.
;
_cod_original_cell_volume        6896.5(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4338130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'-x, y, -z-1/2'
'-x+1/2, -y+1/2, -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
Hg3 Hg 0.80191(2) 0.27131(6) 0.06372(5) 0.0303(2) Uani 1 1 d .
Hg1 Hg 0.87649(2) 0.16713(6) 0.40970(5) 0.0310(2) Uani 1 1 d .
Hg2 Hg 0.97577(4) 0.29319(9) 0.63051(8) 0.0610(3) Uani 1 1 d .
Br1 Br 0.92700(6) 0.15259(15) 0.56557(12) 0.0300(4) Uani 1 1 d .
Br2 Br 0.96074(10) 0.4727(2) 0.5942(2) 0.0671(8) Uani 1 1 d .
Br3 Br 1.04621(8) 0.2512(2) 0.69214(18) 0.0491(6) Uani 1 1 d .
Br4 Br 0.74932(5) 0.12640(13) 0.06812(12) 0.0239(4) Uani 1 1 d .
Br5 Br 0.80966(6) 0.41170(16) 0.17785(15) 0.0355(5) Uani 1 1 d .
Br6 Br 0.85998(5) 0.20781(15) -0.00654(14) 0.0302(4) Uani 1 1 d .
S1 S 0.82028(14) 0.0590(4) 0.4764(3) 0.0253(10) Uani 1 1 d .
S2 S 0.83273(15) 0.1308(4) 0.2576(4) 0.0321(11) Uani 1 1 d .
S3 S 0.91092(15) -0.0097(4) 0.3632(4) 0.0348(12) Uani 1 1 d .
O1 O 0.8342(4) 0.2947(10) 0.5249(8) 0.026(3) Uani 1 1 d .
O2 O 0.9268(4) 0.2145(11) 0.2870(9) 0.028(3) Uani 1 1 d .
N1 N 0.8860(4) 0.3431(10) 0.3930(10) 0.020(3) Uani 1 1 d .
C1 C 0.8625(6) 0.3718(14) 0.5388(13) 0.029(4) Uani 1 1 d .
H1A H 0.8857 0.3457 0.5762 0.035 Uiso 1 1 calc R
H1B H 0.8519 0.4287 0.5709 0.035 Uiso 1 1 calc R
C2 C 0.8738(5) 0.4085(13) 0.4513(12) 0.022(4) Uani 1 1 d .
C3 C 0.8742(6) 0.5160(17) 0.4369(14) 0.033(5) Uani 1 1 d .
H3A H 0.8637 0.5610 0.4768 0.040 Uiso 1 1 calc R
C4 C 0.8901(7) 0.5516(16) 0.3637(15) 0.037(5) Uani 1 1 d .
H4A H 0.8917 0.6218 0.3526 0.045 Uiso 1 1 calc R
C5 C 0.9036(6) 0.4830(14) 0.3077(14) 0.031(4) Uani 1 1 d .
H5A H 0.9151 0.5065 0.2575 0.037 Uiso 1 1 calc R
C6 C 0.9011(5) 0.3815(14) 0.3216(12) 0.022(4) Uani 1 1 d .
C7 C 0.9148(6) 0.3105(15) 0.2548(13) 0.029(4) Uani 1 1 d .
H7A H 0.8934 0.3015 0.2057 0.034 Uiso 1 1 calc R
H7B H 0.9367 0.3425 0.2292 0.034 Uiso 1 1 calc R
C8 C 0.9645(6) 0.2072(17) 0.3395(13) 0.029(4) Uani 1 1 d .
C9 C 0.9849(6) 0.287(2) 0.3740(16) 0.041(5) Uani 1 1 d .
H9A H 0.9764 0.3542 0.3597 0.049 Uiso 1 1 calc R
C10 C 1.0189(7) 0.270(3) 0.4311(18) 0.058(8) Uani 1 1 d .
H10A H 1.0329 0.3253 0.4587 0.070 Uiso 1 1 calc R
C11 C 1.0319(7) 0.176(3) 0.447(2) 0.064(9) Uani 1 1 d .
H11A H 1.0553 0.1646 0.4856 0.077 Uiso 1 1 calc R
C12 C 1.0104(7) 0.091(2) 0.4069(18) 0.048(6) Uani 1 1 d .
H12A H 1.0195 0.0244 0.4180 0.058 Uiso 1 1 calc R
C13 C 0.9770(6) 0.1084(19) 0.3527(15) 0.037(5) Uani 1 1 d .
C14 C 0.9545(7) 0.0227(17) 0.3093(17) 0.044(6) Uani 1 1 d .
H14A H 0.9716 -0.0372 0.3106 0.053 Uiso 1 1 calc R
H14B H 0.9463 0.0398 0.2461 0.053 Uiso 1 1 calc R
C15 C 0.8779(7) -0.0509(18) 0.2675(15) 0.041(5) Uani 1 1 d .
H15A H 0.8923 -0.0963 0.2310 0.049 Uiso 1 1 calc R
H15C H 0.8569 -0.0909 0.2894 0.049 Uiso 1 1 calc R
C16 C 0.8596(7) 0.0326(19) 0.2081(14) 0.042(5) Uani 1 1 d .
C17 C 0.7911(6) 0.0679(17) 0.2937(13) 0.032(4) Uani 1 1 d .
H17A H 0.7718 0.1201 0.3047 0.038 Uiso 1 1 calc R
H17B H 0.7792 0.0257 0.2437 0.038 Uiso 1 1 calc R
C18 C 0.7978(6) 0.0007(14) 0.3774(12) 0.026(4) Uani 1 1 d .
H18A H 0.8140 -0.0573 0.3637 0.031 Uiso 1 1 calc R
H18B H 0.7724 -0.0263 0.3896 0.031 Uiso 1 1 calc R
C19 C 0.7810(5) 0.1445(13) 0.4958(13) 0.024(4) Uani 1 1 d .
H19A H 0.7780 0.1970 0.4489 0.029 Uiso 1 1 calc R
H19B H 0.7563 0.1068 0.4934 0.029 Uiso 1 1 calc R
C20 C 0.7900(6) 0.1920(13) 0.5840(12) 0.024(4) Uani 1 1 d .
C21 C 0.7695(6) 0.1642(15) 0.6566(14) 0.030(4) Uani 1 1 d .
H21A H 0.7498 0.1143 0.6479 0.036 Uiso 1 1 calc R
C22 C 0.7777(6) 0.2082(15) 0.7386(14) 0.033(5) Uani 1 1 d .
H22A H 0.7635 0.1898 0.7861 0.040 Uiso 1 1 calc R
C23 C 0.8066(6) 0.2790(16) 0.7521(13) 0.033(5) Uani 1 1 d .
H23A H 0.8127 0.3079 0.8096 0.039 Uiso 1 1 calc R
C24 C 0.8275(7) 0.3094(17) 0.6820(14) 0.035(5) Uani 1 1 d .
H24A H 0.8474 0.3588 0.6915 0.042 Uiso 1 1 calc R
C25 C 0.8184(6) 0.2664(13) 0.6001(12) 0.024(4) Uani 1 1 d .
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'
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
Br6 Hg3 Br5 120.38(7) . .
Br6 Hg3 Br4 110.65(7) . .
Br5 Hg3 Br4 122.22(7) . .
Br6 Hg3 Br4 109.05(7) . 7_655
Br5 Hg3 Br4 97.59(7) . 7_655
Br4 Hg3 Br4 89.42(6) . 7_655
Br6 Hg3 S2 89.71(11) . .
Br5 Hg3 S2 80.01(10) . .
Br4 Hg3 S2 74.78(9) . .
Br4 Hg3 S2 159.01(10) 7_655 .
N1 Hg1 S2 99.2(4) . .
N1 Hg1 S1 132.4(4) . .
S2 Hg1 S1 82.12(15) . .
N1 Hg1 S3 137.6(4) . .
S2 Hg1 S3 81.05(16) . .
S1 Hg1 S3 89.83(15) . .
N1 Hg1 O2 66.3(5) . .
S2 Hg1 O2 78.5(3) . .
S1 Hg1 O2 155.4(3) . .
S3 Hg1 O2 72.3(3) . .
N1 Hg1 Br1 94.4(4) . .
S2 Hg1 Br1 165.05(12) . .
S1 Hg1 Br1 93.26(10) . .
S3 Hg1 Br1 84.74(12) . .
O2 Hg1 Br1 101.6(3) . .
N1 Hg1 O1 65.3(4) . .
S2 Hg1 O1 110.1(3) . .
S1 Hg1 O1 69.7(3) . .
S3 Hg1 O1 154.3(3) . .
O2 Hg1 O1 131.7(4) . .
Br1 Hg1 O1 81.2(3) . .
Br2 Hg2 Br3 116.93(11) . .
Br2 Hg2 Br1 119.30(10) . .
Br3 Hg2 Br1 121.53(9) . .
Br2 Hg2 Br3 108.28(11) . 6_757
Br3 Hg2 Br3 88.14(9) . 6_757
Br1 Hg2 Br3 88.86(8) . 6_757
Hg2 Br1 Hg1 125.56(8) . .
Hg2 Br3 Hg2 87.13(9) . 6_757
Hg3 Br4 Hg3 90.58(6) . 7_655
C18 S1 C19 98.4(9) . .
C18 S1 Hg1 100.3(7) . .
C19 S1 Hg1 108.3(6) . .
C17 S2 C16 105.2(11) . .
C17 S2 Hg1 102.6(6) . .
C16 S2 Hg1 102.7(7) . .
C17 S2 Hg3 108.7(6) . .
C16 S2 Hg3 99.0(7) . .
Hg1 S2 Hg3 135.30(17) . .
C15 S3 C14 100.9(12) . .
C15 S3 Hg1 102.0(7) . .
C14 S3 Hg1 108.4(7) . .
C25 O1 C1 114.4(15) . .
C25 O1 Hg1 127.5(10) . .
C1 O1 Hg1 96.8(10) . .
C7 O2 C8 117.4(16) . .
C7 O2 Hg1 104.6(10) . .
C8 O2 Hg1 102.6(10) . .
C2 N1 C6 117.6(15) . .
C2 N1 Hg1 120.5(12) . .
C6 N1 Hg1 121.7(12) . .
O1 C1 C2 110.6(15) . .
N1 C2 C3 122.1(17) . .
N1 C2 C1 120.3(15) . .
C3 C2 C1 117.4(16) . .
C4 C3 C2 118.1(19) . .
C5 C4 C3 118.1(19) . .
C4 C5 C6 122.0(19) . .
N1 C6 C5 122.0(18) . .
N1 C6 C7 119.0(16) . .
C5 C6 C7 119.1(17) . .
O2 C7 C6 116.2(16) . .
C9 C8 C13 123(2) . .
C9 C8 O2 123.8(19) . .
C13 C8 O2 112.7(19) . .
C8 C9 C10 118(2) . .
C11 C10 C9 121(3) . .
C10 C11 C12 120(2) . .
C13 C12 C11 119(2) . .
C12 C13 C8 118(2) . .
C12 C13 C14 120(2) . .
C8 C13 C14 121(2) . .
C13 C14 S3 113.4(15) . .
C16 C15 S3 115.5(16) . .
C15 C16 S2 118.7(15) . .
C18 C17 S2 117.8(14) . .
C17 C18 S1 116.5(14) . .
C20 C19 S1 109.3(13) . .
C25 C20 C21 117.1(17) . .
C25 C20 C19 122.0(17) . .
C21 C20 C19 120.9(18) . .
C22 C21 C20 121.1(19) . .
C21 C22 C23 119.7(18) . .
C22 C23 C24 121.0(19) . .
C25 C24 C23 119(2) . .
C24 C25 O1 124.4(18) . .
C24 C25 C20 122.4(17) . .
O1 C25 C20 113.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg3 Br6 2.530(2) .
Hg3 Br5 2.530(2) .
Hg3 Br4 2.656(2) .
Hg3 Br4 2.8486(19) 7_655
Hg3 S2 3.528(5) .
Hg1 N1 2.375(14) .
Hg1 S2 2.641(5) .
Hg1 S1 2.710(5) .
Hg1 S3 2.761(6) .
Hg1 O2 2.765(13) .
Hg1 Br1 2.768(2) .
Hg1 O1 2.941(13) .
Hg2 Br2 2.485(3) .
Hg2 Br3 2.568(3) .
Hg2 Br1 2.627(2) .
Hg2 Br3 2.924(3) 6_757
Br3 Hg2 2.924(3) 6_757
Br4 Hg3 2.8486(19) 7_655
S1 C18 1.778(18) .
S1 C19 1.822(18) .
S2 C17 1.81(2) .
S2 C16 1.82(2) .
S3 C15 1.82(2) .
S3 C14 1.85(2) .
O1 C25 1.37(2) .
O1 C1 1.41(2) .
O2 C7 1.41(2) .
O2 C8 1.45(2) .
N1 C2 1.34(2) .
N1 C6 1.35(2) .
C1 C2 1.50(3) .
C2 C3 1.44(3) .
C3 C4 1.38(3) .
C4 C5 1.36(3) .
C5 C6 1.37(3) .
C6 C7 1.50(3) .
C8 C9 1.35(3) .
C8 C13 1.39(3) .
C9 C10 1.39(3) .
C10 C11 1.34(4) .
C11 C12 1.44(4) .
C12 C13 1.35(3) .
C13 C14 1.49(4) .
C15 C16 1.52(3) .
C17 C18 1.54(3) .
C19 C20 1.47(3) .
C20 C25 1.39(3) .
C20 C21 1.42(3) .
C21 C22 1.37(3) .
C22 C23 1.37(3) .
C23 C24 1.41(3) .
C24 C25 1.36(3) .
