#------------------------------------------------------------------------------
#$Date: 2019-11-23 12:43:05 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/87/4348770.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_4348770
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 Br4 Hg2 N2 O2 S2'
_chemical_formula_sum            'C18 H22 Br4 Hg2 N2 O2 S2'
_chemical_formula_weight         1083.32
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.2490(10)
_cell_angle_beta                 74.2390(10)
_cell_angle_gamma                70.1680(10)
_cell_formula_units_Z            1
_cell_length_a                   7.83550(10)
_cell_length_b                   8.28250(10)
_cell_length_c                   11.0954(2)
_cell_measurement_reflns_used    7734
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.68
_cell_volume                     636.421(17)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11401
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    18.508
_exptl_absorpt_correction_T_max  0.3574
_exptl_absorpt_correction_T_min  0.1557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.743
_refine_diff_density_min         -1.909
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0285
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0161P)²+3.5829P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0612
_reflns_number_gt                2869
_reflns_number_total             3065
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b01583_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_cell_volume        636.421(16)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4348770
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 -0.20690(3) 0.32455(3) 0.230714(19) 0.02596(7) Uani 1 1 d . . .
Br1 Br -0.36153(8) 0.19468(8) 0.45406(5) 0.03185(13) Uani 1 1 d . A .
Br2 Br -0.23035(11) 0.23007(9) 0.04094(7) 0.04732(18) Uani 1 1 d . A .
N1 N -0.0620(6) 0.4995(6) 0.2787(4) 0.0280(10) Uani 1 1 d . A .
O1 O 0.1561(3) 0.1455(3) 0.22645(18) 0.0256(4) Uani 0.50 1 d P A 1
S2 S 0.3876(3) 0.3271(3) -0.14072(19) 0.0303(4) Uani 0.50 1 d P . 1
O2 O 0.3876(3) 0.3271(3) -0.14072(19) 0.0303(4) Uani 0.50 1 d P A 2
S1 S 0.1561(3) 0.1455(3) 0.22645(18) 0.0256(4) Uani 0.50 1 d P A 2
C1 C -0.0645(11) 0.7724(9) 0.3064(7) 0.0464(17) Uani 1 1 d . A .
H1A H -0.1263 0.8937 0.3032 0.056 Uiso 1 1 calc R . .
C2 C 0.1047(11) 0.6987(9) 0.3433(7) 0.0463(17) Uani 1 1 d . . .
H2A H 0.1623 0.7684 0.3642 0.056 Uiso 1 1 calc R . .
C3 C 0.1883(9) 0.5220(8) 0.3492(7) 0.0412(16) Uani 1 1 d . A .
H3A H 0.3039 0.4673 0.3758 0.049 Uiso 1 1 calc R . .
C4 C 0.1019(8) 0.4250(8) 0.3161(6) 0.0345(14) Uani 1 1 d . . .
C5 C 0.1880(11) 0.2307(9) 0.3271(9) 0.063(3) Uani 1 1 d . A .
H5A H 0.1400 0.1702 0.4144 0.076 Uiso 1 1 calc R B 1
H5B H 0.3229 0.2060 0.3192 0.076 Uiso 1 1 calc R B 1
C6 C 0.2745(14) 0.1402(13) 0.0980(10) 0.024(3) Uani 0.535(15) 1 d P A 1
H6A H 0.2490 0.0582 0.0602 0.029 Uiso 0.535(15) 1 calc PR A 1
H6B H 0.4061 0.0961 0.1061 0.029 Uiso 0.535(15) 1 calc PR A 1
C7 C 0.2388(14) 0.3237(14) 0.0092(10) 0.021(3) Uani 0.535(15) 1 d P A 1
H7A H 0.2545 0.4072 0.0508 0.026 Uiso 0.535(15) 1 calc PR A 1
H7B H 0.1093 0.3636 -0.0033 0.026 Uiso 0.535(15) 1 calc PR A 1
C6' C 0.2754(16) 0.2746(17) 0.0874(13) 0.026(3) Uani 0.465(15) 1 d P A 2
H6'A H 0.2148 0.4018 0.0826 0.031 Uiso 0.465(15) 1 calc PR A 2
H6'B H 0.4059 0.2491 0.0940 0.031 Uiso 0.465(15) 1 calc PR A 2
C7' C 0.266(2) 0.225(2) -0.0269(13) 0.034(4) Uani 0.465(15) 1 d P A 2
H7'A H 0.1370 0.2618 -0.0394 0.041 Uiso 0.465(15) 1 calc PR A 2
H7'B H 0.3171 0.0968 -0.0197 0.041 Uiso 0.465(15) 1 calc PR A 2
C8 C 0.3307(11) 0.2489(13) -0.2368(8) 0.072(3) Uani 1 1 d . . .
H8A H 0.4248 0.2539 -0.3171 0.087 Uiso 1 1 calc R A 2
H8B H 0.3421 0.1230 -0.1978 0.087 Uiso 1 1 calc R A 2
C9 C -0.1430(9) 0.6701(8) 0.2743(5) 0.0354(14) 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'
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'
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'
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_3
N1 Hg1 Br2 139.74(11) .
N1 Hg1 Br1 101.20(11) .
Br2 Hg1 Br1 118.94(2) .
N1 Hg1 O1 71.53(12) .
Br2 Hg1 O1 95.35(5) .
Br1 Hg1 O1 102.60(4) .
N1 Hg1 S2 72.44(12) 2_565
Br2 Hg1 S2 93.00(5) 2_565
Br1 Hg1 S2 113.29(5) 2_565
O1 Hg1 S2 132.94(6) 2_565
C9 N1 C4 119.1(5) .
C9 N1 Hg1 121.1(4) .
C4 N1 Hg1 119.7(4) .
C6 O1 C5 123.3(5) .
C6 O1 Hg1 116.0(4) .
C5 O1 Hg1 97.1(3) .
C7 S2 Hg1 91.8(4) 2_565
C9 C1 C2 119.6(6) .
C3 C2 C1 118.6(7) .
C2 C3 C4 119.2(6) .
N1 C4 C3 121.4(6) .
N1 C4 C5 118.8(5) .
C3 C4 C5 119.7(5) .
C4 C5 O1 117.0(5) .
O1 C6 C7 110.9(8) .
C6 C7 S2 112.6(8) .
N1 C9 C1 122.1(6) .
N1 C9 C8 118.6(6) 2_565
C1 C9 C8 119.3(6) 2_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Hg1 N1 2.359(5) .
Hg1 Br2 2.5174(6) .
Hg1 Br1 2.5461(6) .
Hg1 O1 2.720(2) .
Hg1 S2 2.768(2) 2_565
N1 C9 1.330(8) .
N1 C4 1.344(7) .
O1 C6 1.477(10) .
O1 C5 1.592(9) .
S2 C7 1.752(10) .
S2 Hg1 2.768(2) 2_565
C1 C9 1.367(10) .
C1 C2 1.378(10) .
C2 C3 1.375(9) .
C3 C4 1.384(9) .
C4 C5 1.501(9) .
C6 C7 1.535(14) .
C6' C7' 1.465(19) .
C8 C9 1.513(9) 2_565
C9 C8 1.513(9) 2_565
