#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:18:54 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179784 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/80/7008024.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_7008024
loop_
_publ_author_name
'Jin, Yongri'
'Yoon, Il'
'Seo, Joobeom'
'Lee, Ji-Eun'
'Moon, Seok-Tae'
'Kim, Jineun'
'Han, Sang Woo'
'Park, Ki-Min'
'Lindoy, Leonard F.'
'Lee, Shim Sung'
_publ_section_title
;
 Cadmium(II) and mercury(II) complexes of an NO2S2-donor macrocycle and
 its ditopic xylyl-bridged analogue.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              788
_journal_page_last               796
_journal_paper_doi               10.1039/b415794j
_journal_year                    2005
_chemical_formula_sum            'C48 H58 Br2 N2 O4 S4'
_chemical_formula_weight         1015.02
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 99.403(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.0233(12)
_cell_length_b                   14.0524(16)
_cell_length_c                   15.3847(18)
_cell_measurement_reflns_used    5663
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      1.97
_cell_volume                     2351.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_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  0.2227
_diffrn_reflns_av_sigmaI/netI    0.3209
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15059
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    1.947
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1052
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.906
_refine_ls_R_factor_all          0.3069
_refine_ls_R_factor_gt           0.0769
_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)+(0.0722P)²+0.3895P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.2254
_reflns_number_gt                1520
_reflns_number_total             5663
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b415794j.txt
_cod_data_source_block           L2
_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)/n
_cod_database_code               7008024
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Br Br -0.05673(9) 0.56032(8) 0.32653(7) 0.0813(4) Uani 1 1 d . . .
S1 S 0.0020(2) 0.69767(18) 0.56029(17) 0.0719(8) Uani 1 1 d . . .
S2 S 0.2554(2) 0.79046(18) 0.23567(16) 0.0713(8) Uani 1 1 d . . .
O1 O 0.2185(6) 0.9109(4) 0.5691(4) 0.0756(19) Uani 1 1 d . . .
O2 O 0.4100(5) 0.8823(4) 0.4715(4) 0.0676(17) Uani 1 1 d . . .
N1 N 0.2018(5) 0.6266(5) 0.4456(5) 0.0559(19) Uani 1 1 d . . .
H1 H 0.1183 0.6292 0.4331 0.067 Uiso 1 1 calc R . .
C1 C 0.1188(11) 0.9443(7) 0.6032(6) 0.071(3) Uani 1 1 d . . .
C2 C 0.1244(12) 1.0224(8) 0.6606(7) 0.091(3) Uani 1 1 d . . .
H2 H 0.1984 1.0584 0.6781 0.109 Uiso 1 1 calc R . .
C3 C 0.0069(17) 1.0452(9) 0.6923(8) 0.121(6) Uani 1 1 d . . .
H3 H 0.0054 1.0982 0.7316 0.145 Uiso 1 1 calc R . .
C4 C -0.0937(13) 0.9965(13) 0.6693(11) 0.124(6) Uani 1 1 d . . .
H4 H -0.1663 1.0135 0.6928 0.149 Uiso 1 1 calc R . .
C5 C -0.0974(11) 0.9259(9) 0.6154(8) 0.098(4) Uani 1 1 d . . .
H5 H -0.1736 0.8926 0.5984 0.117 Uiso 1 1 calc R . .
C6 C 0.0052(10) 0.8968(8) 0.5816(6) 0.070(3) Uani 1 1 d . . .
C7 C -0.0077(8) 0.8220(7) 0.5159(7) 0.078(3) Uani 1 1 d . . .
H7A H 0.0552 0.8301 0.4801 0.094 Uiso 1 1 calc R . .
H7B H -0.0856 0.8296 0.4783 0.094 Uiso 1 1 calc R . .
C8 C 0.1649(7) 0.6833(6) 0.5948(6) 0.066(3) Uani 1 1 d . . .
H8A H 0.1926 0.7297 0.6394 0.080 Uiso 1 1 calc R . .
H8B H 0.1798 0.6215 0.6209 0.080 Uiso 1 1 calc R . .
C9 C 0.2403(7) 0.6934(6) 0.5210(6) 0.056(2) Uani 1 1 d . . .
H9A H 0.2333 0.7576 0.4994 0.067 Uiso 1 1 calc R . .
H9B H 0.3253 0.6822 0.5445 0.067 Uiso 1 1 calc R . .
C10 C 0.2495(7) 0.6605(6) 0.3639(5) 0.059(2) Uani 1 1 d . . .
H10A H 0.3368 0.6695 0.3779 0.071 Uiso 1 1 calc R . .
H10B H 0.2342 0.6121 0.3193 0.071 Uiso 1 1 calc R . .
C11 C 0.1911(8) 0.7515(6) 0.3277(6) 0.070(3) Uani 1 1 d . . .
H11A H 0.2031 0.7995 0.3727 0.084 Uiso 1 1 calc R . .
H11B H 0.1043 0.7420 0.3105 0.084 Uiso 1 1 calc R . .
C12 C 0.3813(8) 0.8649(6) 0.2913(6) 0.071(3) Uani 1 1 d . . .
H12A H 0.4176 0.8974 0.2470 0.085 Uiso 1 1 calc R . .
H12B H 0.3468 0.9125 0.3248 0.085 Uiso 1 1 calc R . .
C13 C 0.4795(8) 0.8157(6) 0.3503(7) 0.058(2) Uani 1 1 d . . .
C14 C 0.5607(10) 0.7602(8) 0.3176(8) 0.088(3) Uani 1 1 d . . .
H14 H 0.5534 0.7509 0.2551 0.105 Uiso 1 1 calc R . .
C15 C 0.6583(10) 0.7149(7) 0.3763(12) 0.109(5) Uani 1 1 d . . .
H15 H 0.7186 0.6761 0.3547 0.130 Uiso 1 1 calc R . .
C16 C 0.6615(12) 0.7298(10) 0.4659(10) 0.108(5) Uani 1 1 d . . .
H16 H 0.7240 0.6992 0.5072 0.129 Uiso 1 1 calc R . .
C17 C 0.5816(11) 0.7843(8) 0.4953(9) 0.087(4) Uani 1 1 d . . .
H17 H 0.5870 0.7939 0.5576 0.105 Uiso 1 1 calc R . .
C18 C 0.4916(9) 0.8275(7) 0.4396(7) 0.066(3) Uani 1 1 d . . .
C19 C 0.4314(9) 0.9008(7) 0.5624(7) 0.080(3) Uani 1 1 d . . .
H19A H 0.5095 0.9317 0.5787 0.096 Uiso 1 1 calc R . .
H19B H 0.4327 0.8423 0.5946 0.096 Uiso 1 1 calc R . .
C20 C 0.3325(9) 0.9626(7) 0.5833(6) 0.079(3) Uani 1 1 d . . .
H20A H 0.3509 0.9829 0.6436 0.095 Uiso 1 1 calc R . .
H20B H 0.3257 1.0181 0.5464 0.095 Uiso 1 1 calc R . .
C21 C 0.2358(7) 0.5226(6) 0.4664(6) 0.065(3) Uani 1 1 d . . .
H21A H 0.2011 0.5027 0.5167 0.079 Uiso 1 1 calc R . .
H21B H 0.2014 0.4835 0.4173 0.079 Uiso 1 1 calc R . .
C22 C 0.3738(7) 0.5088(6) 0.4850(6) 0.052(2) Uani 1 1 d . . .
C23 C 0.4353(9) 0.4913(6) 0.4154(6) 0.064(3) Uani 1 1 d . . .
H23 H 0.3911 0.4848 0.3565 0.077 Uiso 1 1 calc R . .
C24 C 0.4400(9) 0.5168(6) 0.5679(6) 0.064(3) Uani 1 1 d . . .
H24 H 0.3969 0.5285 0.6163 0.076 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'
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'
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
C8 S1 C7 102.0(4) . . ?
C11 S2 C12 100.0(4) . . ?
C1 O1 C20 120.2(8) . . ?
C18 O2 C19 117.3(8) . . ?
C9 N1 C10 110.6(6) . . ?
C9 N1 C21 114.1(6) . . ?
C10 N1 C21 111.5(6) . . ?
O1 C1 C2 123.5(11) . . ?
O1 C1 C6 118.9(9) . . ?
C2 C1 C6 117.7(10) . . ?
C1 C2 C3 115.0(11) . . ?
C4 C3 C2 123.0(14) . . ?
C5 C4 C3 121.0(17) . . ?
C4 C5 C6 121.9(15) . . ?
C5 C6 C1 121.4(11) . . ?
C5 C6 C7 118.9(11) . . ?
C1 C6 C7 119.4(9) . . ?
C6 C7 S1 115.5(7) . . ?
C9 C8 S1 114.3(6) . . ?
N1 C9 C8 113.5(7) . . ?
C11 C10 N1 113.0(7) . . ?
C10 C11 S2 111.0(6) . . ?
C13 C12 S2 116.5(6) . . ?
C14 C13 C18 119.0(10) . . ?
C14 C13 C12 120.7(9) . . ?
C18 C13 C12 120.4(9) . . ?
C13 C14 C15 119.8(11) . . ?
C16 C15 C14 116.9(11) . . ?
C17 C16 C15 121.6(13) . . ?
C16 C17 C18 121.0(13) . . ?
O2 C18 C17 119.7(10) . . ?
O2 C18 C13 118.5(10) . . ?
C17 C18 C13 121.7(11) . . ?
O2 C19 C20 108.5(8) . . ?
O1 C20 C19 109.3(8) . . ?
C22 C21 N1 111.5(6) . . ?
C24 C22 C23 118.9(7) . . ?
C24 C22 C21 122.2(9) . . ?
C23 C22 C21 118.9(8) . . ?
C24 C23 C22 118.6(8) 3_666 . ?
C23 C24 C22 122.6(8) 3_666 . ?
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
S1 C8 1.798(8) . ?
S1 C7 1.872(9) . ?
S2 C11 1.771(9) . ?
S2 C12 1.834(9) . ?
O1 C1 1.375(11) . ?
O1 C20 1.437(9) . ?
O2 C18 1.337(11) . ?
O2 C19 1.404(10) . ?
N1 C9 1.499(9) . ?
N1 C10 1.516(9) . ?
N1 C21 1.529(10) . ?
C1 C2 1.403(12) . ?
C1 C6 1.410(12) . ?
C2 C3 1.493(16) . ?
C3 C4 1.302(17) . ?
C4 C5 1.289(16) . ?
C5 C6 1.382(13) . ?
C6 C7 1.449(12) . ?
C8 C9 1.519(11) . ?
C10 C11 1.497(11) . ?
C12 C13 1.468(11) . ?
C13 C14 1.346(12) . ?
C13 C18 1.367(12) . ?
C14 C15 1.436(15) . ?
C15 C16 1.390(17) . ?
C16 C17 1.302(16) . ?
C17 C18 1.345(14) . ?
C19 C20 1.470(12) . ?
C21 C22 1.514(10) . ?
C22 C24 1.368(11) . ?
C22 C23 1.379(11) . ?
C23 C24 1.361(11) 3_666 ?
C24 C23 1.361(11) 3_666 ?
