#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:43:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/87/4348769.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_4348769
loop_
_publ_author_name
'Seo, Sujin'
'Ju, Huiyeong'
'Kim, Seulgi'
'Park, In-Hyeok'
'Lee, Eunji'
'Lee, Shim Sung'
_publ_section_title
;
 Group 12 Metal Complexes of an 18-Membered
 N₂O₂S₂ Macrocycle Incorporating Two
 Pyridines: First Examples of an Infinite Mercury(I) Complex and a
 Dumbbell-Shaped Heteronuclear Complex with a Macrocyclic Ligand.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11028
_journal_page_last               11039
_journal_paper_doi               10.1021/acs.inorgchem.6b01583
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C18 H22 Br2 Cd N2 O2 S2'
_chemical_formula_sum            'C18 H22 Br2 Cd N2 O2 S2'
_chemical_formula_weight         634.72
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 104.0950(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5381(2)
_cell_length_b                   11.27860(10)
_cell_length_c                   14.3054(2)
_cell_measurement_reflns_used    8151
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.59
_cell_volume                     2118.54(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20298
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    5.016
_exptl_absorpt_correction_T_max  0.4654
_exptl_absorpt_correction_T_min  0.3790
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.990
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.985
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5111
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0266
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0321P)²+1.5643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0617
_refine_ls_wR_factor_ref         0.0657
_reflns_number_gt                4281
_reflns_number_total             5111
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01583_si_002.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4348769
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
Cd1 Cd 1.025642(14) 0.762310(16) 0.234033(14) 0.01856(6) Uani 1 1 d .
Br1 Br 1.19180(2) 0.72193(2) 0.16950(2) 0.02418(8) Uani 1 1 d .
Br2 Br 0.84968(2) 0.77794(2) 0.29069(3) 0.03143(9) Uani 1 1 d .
N1 N 0.93639(16) 0.84558(19) 0.08633(16) 0.0195(5) Uani 1 1 d .
N2 N 1.08250(16) 0.61200(19) 0.37105(16) 0.0202(5) Uani 1 1 d .
O1 O 1.00909(15) 0.99603(16) 0.23979(14) 0.0257(4) Uani 1 1 d .
O2 O 0.95166(14) 0.60271(15) 0.10776(13) 0.0226(4) Uani 1 1 d .
S1 S 1.15529(6) 0.86443(6) 0.39429(5) 0.02643(16) Uani 1 1 d .
S2 S 0.96412(6) 0.36255(6) 0.21881(6) 0.02850(17) Uani 1 1 d .
C1 C 0.8729(2) 0.8268(3) -0.0834(2) 0.0257(6) Uani 1 1 d .
H1A H 0.8589 0.7787 -0.1379 0.031 Uiso 1 1 calc R
C2 C 0.8490(2) 0.9456(3) -0.0912(2) 0.0264(6) Uani 1 1 d .
H2A H 0.8207 0.9793 -0.1511 0.032 Uiso 1 1 calc R
C3 C 0.8675(2) 1.0133(2) -0.0094(2) 0.0253(6) Uani 1 1 d .
H3A H 0.8524 1.0939 -0.0132 0.030 Uiso 1 1 calc R
C4 C 0.90872(19) 0.9610(2) 0.0791(2) 0.0211(6) Uani 1 1 d .
C5 C 0.9190(2) 1.0302(2) 0.1697(2) 0.0274(6) Uani 1 1 d .
H5A H 0.9221 1.1141 0.1560 0.033 Uiso 1 1 calc R
H5B H 0.8599 1.0166 0.1953 0.033 Uiso 1 1 calc R
C6 C 1.0102(2) 1.0408(2) 0.3334(2) 0.0314(7) Uani 1 1 d .
H6A H 0.9577 1.0022 0.3581 0.038 Uiso 1 1 calc R
H6B H 0.9969 1.1254 0.3300 0.038 Uiso 1 1 calc R
C7 C 1.1138(2) 1.0164(2) 0.3990(2) 0.0316(7) Uani 1 1 d .
H7A H 1.1120 1.0351 0.4647 0.038 Uiso 1 1 calc R
H7B H 1.1633 1.0685 0.3813 0.038 Uiso 1 1 calc R
C8 C 1.0881(2) 0.7879(2) 0.4721(2) 0.0283(6) Uani 1 1 d .
H8A H 1.1155 0.8114 0.5386 0.034 Uiso 1 1 calc R
H8B H 1.0163 0.8084 0.4540 0.034 Uiso 1 1 calc R
C9 C 1.1012(2) 0.6567(2) 0.4614(2) 0.0221(6) Uani 1 1 d .
C10 C 1.1304(2) 0.5871(3) 0.5423(2) 0.0274(6) Uani 1 1 d .
H10A H 1.1446 0.6212 0.6034 0.033 Uiso 1 1 calc R
C11 C 1.1385(2) 0.4660(3) 0.5321(2) 0.0286(7) Uani 1 1 d .
H11A H 1.1561 0.4171 0.5859 0.034 Uiso 1 1 calc R
C12 C 1.1201(2) 0.4191(2) 0.4406(2) 0.0253(6) Uani 1 1 d .
H12A H 1.1247 0.3377 0.4319 0.030 Uiso 1 1 calc R
C13 C 1.0945(2) 0.4942(2) 0.3611(2) 0.0209(6) Uani 1 1 d .
C14 C 1.0823(2) 0.4436(2) 0.2620(2) 0.0230(6) Uani 1 1 d .
H14A H 1.1390 0.3909 0.2624 0.028 Uiso 1 1 calc R
H14B H 1.0850 0.5078 0.2175 0.028 Uiso 1 1 calc R
C15 C 0.8714(2) 0.4801(2) 0.2037(2) 0.0276(6) Uani 1 1 d .
H15A H 0.8065 0.4465 0.2076 0.033 Uiso 1 1 calc R
H15B H 0.8922 0.5356 0.2566 0.033 Uiso 1 1 calc R
C16 C 0.8564(2) 0.5473(3) 0.1100(2) 0.0292(7) Uani 1 1 d .
H16A H 0.8355 0.4934 0.0560 0.035 Uiso 1 1 calc R
H16B H 0.8039 0.6070 0.1057 0.035 Uiso 1 1 calc R
C17 C 0.9528(2) 0.6525(2) 0.0162(2) 0.0238(6) Uani 1 1 d .
H17A H 0.9090 0.6057 -0.0342 0.029 Uiso 1 1 calc R
H17B H 1.0214 0.6481 0.0072 0.029 Uiso 1 1 calc R
C18 C 0.9177(2) 0.7796(2) 0.0060(2) 0.0213(6) 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'
Cd Cd -0.8075 1.2024 '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
N1 Cd1 N2 160.23(7)
N1 Cd1 O2 67.85(7)
N2 Cd1 O2 93.85(6)
N1 Cd1 O1 66.59(7)
N2 Cd1 O1 130.26(7)
O2 Cd1 O1 134.14(6)
N1 Cd1 Br1 92.81(5)
N2 Cd1 Br1 91.73(5)
O2 Cd1 Br1 81.64(4)
O1 Cd1 Br1 105.38(4)
N1 Cd1 Br2 86.90(5)
N2 Cd1 Br2 86.35(5)
O2 Cd1 Br2 92.02(4)
O1 Cd1 Br2 80.70(4)
Br1 Cd1 Br2 173.253(12)
N1 Cd1 S1 131.12(6)
N2 Cd1 S1 68.36(5)
O2 Cd1 S1 158.38(4)
O1 Cd1 S1 66.58(5)
Br1 Cd1 S1 86.550(17)
Br2 Cd1 S1 98.717(17)
C18 N1 C4 118.5(2)
C18 N1 Cd1 119.70(17)
C4 N1 Cd1 121.63(18)
C13 N2 C9 117.9(2)
C13 N2 Cd1 126.24(18)
C9 N2 Cd1 115.81(16)
C6 O1 C5 112.0(2)
C6 O1 Cd1 113.55(15)
C5 O1 Cd1 108.09(15)
C17 O2 C16 113.6(2)
C17 O2 Cd1 106.21(14)
C16 O2 Cd1 119.02(16)
C7 S1 C8 102.74(14)
C7 S1 Cd1 106.51(11)
C8 S1 Cd1 89.91(10)
C15 S2 C14 101.57(13)
C2 C1 C18 119.4(3)
C3 C2 C1 118.9(3)
C2 C3 C4 119.5(3)
N1 C4 C3 121.5(3)
N1 C4 C5 118.1(2)
C3 C4 C5 120.3(2)
O1 C5 C4 110.6(2)
O1 C6 C7 108.3(2)
C6 C7 S1 113.5(2)
C9 C8 S1 108.44(18)
N2 C9 C10 122.7(3)
N2 C9 C8 117.7(2)
C10 C9 C8 119.6(3)
C9 C10 C11 119.3(3)
C12 C11 C10 118.8(3)
C11 C12 C13 119.6(3)
N2 C13 C12 121.7(3)
N2 C13 C14 119.1(2)
C12 C13 C14 119.3(2)
C13 C14 S2 113.52(18)
C16 C15 S2 114.5(2)
O2 C16 C15 108.1(2)
O2 C17 C18 112.9(2)
N1 C18 C1 121.9(2)
N1 C18 C17 117.2(2)
C1 C18 C17 120.9(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cd1 N1 2.359(2)
Cd1 N2 2.564(2)
Cd1 O2 2.5739(19)
Cd1 O1 2.6486(18)
Cd1 Br1 2.6704(3)
Cd1 Br2 2.7025(3)
Cd1 S1 2.7755(8)
N1 C18 1.340(3)
N1 C4 1.352(3)
N2 C13 1.350(3)
N2 C9 1.353(3)
O1 C6 1.427(3)
O1 C5 1.430(3)
O2 C17 1.429(3)
O2 C16 1.441(3)
S1 C7 1.810(3)
S1 C8 1.818(3)
S2 C15 1.803(3)
S2 C14 1.815(3)
C1 C2 1.376(4)
C1 C18 1.382(4)
C2 C3 1.369(4)
C3 C4 1.385(4)
C4 C5 1.491(4)
C6 C7 1.512(4)
C8 C9 1.503(4)
C9 C10 1.375(4)
C10 C11 1.381(4)
C11 C12 1.377(4)
C12 C13 1.393(4)
C13 C14 1.499(4)
C15 C16 1.509(4)
C17 C18 1.506(4)
