#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:39:59 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211232.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_7211232
loop_
_publ_author_name
'Kim, Seulgi'
'Lee, Eunji'
'Park, Ki-Min'
'Lee, Shim Sung'
_publ_section_title
;
 Exocyclic coordination chemistry of an O2S2-macrocycle with copper(i),
 mercury(ii) and palladium(ii) ions
;
_journal_issue                   42
_journal_name_full               CrystEngComm
_journal_page_first              8544
_journal_paper_doi               10.1039/c3ce41573b
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C19 H20 Cu N O2 S3'
_chemical_formula_sum            'C19 H20 Cu N O2 S3'
_chemical_formula_weight         454.08
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.401(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.814(12)
_cell_length_b                   14.973(15)
_cell_length_c                   11.418(12)
_cell_measurement_reflns_used    958
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.76
_cell_measurement_theta_min      2.25
_cell_volume                     1947(3)
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_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  0.1731
_diffrn_reflns_av_sigmaI/netI    0.1852
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11022
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  0.8562
_exptl_absorpt_correction_T_min  0.8004
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.140
_refine_diff_density_min         -1.754
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0898
_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)+(0.0555P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.1996
_reflns_number_gt                1895
_reflns_number_total             3689
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41573b.txt
_cod_data_source_block           4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7211232
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cu1 Cu 0.67299(11) 1.22213(6) 0.78086(11) 0.0324(4) Uani 1 1 d .
O1 O 0.9287(5) 0.8905(3) 0.9572(5) 0.0300(16) Uani 1 1 d .
O2 O 0.7895(6) 0.7952(3) 0.8337(6) 0.0341(16) Uani 1 1 d .
S1 S 0.6545(2) 1.10238(12) 0.9083(2) 0.0288(6) Uani 1 1 d .
S2 S 0.4988(2) 0.80626(12) 0.7567(2) 0.0308(6) Uani 1 1 d .
S3 S 0.8218(2) 1.20054(13) 0.4330(2) 0.0322(6) Uani 1 1 d .
N1 N 0.7308(7) 1.2035(4) 0.6391(8) 0.039(2) Uani 1 1 d .
C1 C 0.8996(8) 0.9192(5) 1.0618(8) 0.027(2) Uani 1 1 d .
C2 C 0.9448(8) 0.8779(5) 1.1730(8) 0.032(2) Uani 1 1 d .
H2A H 0.9885 0.8242 1.1764 0.039 Uiso 1 1 calc R
C3 C 0.9278(9) 0.9128(5) 1.2790(9) 0.036(3) Uani 1 1 d .
H3A H 0.9581 0.8839 1.3549 0.043 Uiso 1 1 calc R
C4 C 0.8639(8) 0.9930(5) 1.2701(9) 0.036(3) Uani 1 1 d .
H4A H 0.8508 1.0188 1.3414 0.043 Uiso 1 1 calc R
C5 C 0.8208(8) 1.0337(5) 1.1616(9) 0.034(2) Uani 1 1 d .
H5A H 0.7784 1.0879 1.1593 0.041 Uiso 1 1 calc R
C6 C 0.8358(8) 0.9994(5) 1.0524(8) 0.029(2) Uani 1 1 d .
C7 C 0.7953(8) 1.0474(5) 0.9331(8) 0.032(2) Uani 1 1 d .
H7A H 0.7907 1.0039 0.8667 0.038 Uiso 1 1 calc R
H7B H 0.8549 1.0927 0.9282 0.038 Uiso 1 1 calc R
C8 C 0.5539(8) 1.0114(5) 0.8492(8) 0.032(2) Uani 1 1 d .
H8A H 0.5794 0.9580 0.9006 0.038 Uiso 1 1 calc R
H8B H 0.4748 1.0281 0.8558 0.038 Uiso 1 1 calc R
C9 C 0.5453(9) 0.9865(5) 0.7170(8) 0.032(2) Uani 1 1 d .
H9A H 0.6233 0.9668 0.7103 0.038 Uiso 1 1 calc R
H9B H 0.5225 1.0401 0.6652 0.038 Uiso 1 1 calc R
C10 C 0.4543(8) 0.9111(5) 0.6700(8) 0.035(2) Uani 1 1 d .
H10A H 0.4473 0.9002 0.5828 0.042 Uiso 1 1 calc R
H10B H 0.3764 0.9302 0.6781 0.042 Uiso 1 1 calc R
C11 C 0.5815(8) 0.7507(5) 0.6632(9) 0.034(2) Uani 1 1 d .
H11A H 0.6196 0.6969 0.7070 0.041 Uiso 1 1 calc R
H11B H 0.5256 0.7303 0.5871 0.041 Uiso 1 1 calc R
C12 C 0.6736(8) 0.8069(5) 0.6313(8) 0.029(2) Uani 1 1 d .
C13 C 0.6540(8) 0.8405(5) 0.5152(9) 0.034(2) Uani 1 1 d .
H13A H 0.5840 0.8247 0.4557 0.041 Uiso 1 1 calc R
C14 C 0.7348(10) 0.8972(6) 0.4832(10) 0.043(3) Uani 1 1 d .
H14A H 0.7197 0.9208 0.4034 0.052 Uiso 1 1 calc R
C15 C 0.8372(9) 0.9182(6) 0.5700(9) 0.039(3) Uani 1 1 d .
H15A H 0.8930 0.9558 0.5481 0.046 Uiso 1 1 calc R
C16 C 0.8611(9) 0.8864(5) 0.6878(9) 0.036(2) Uani 1 1 d .
H16A H 0.9319 0.9020 0.7462 0.043 Uiso 1 1 calc R
C17 C 0.7774(9) 0.8300(5) 0.7191(8) 0.031(2) Uani 1 1 d .
C18 C 0.8999(9) 0.8009(5) 0.9170(9) 0.038(3) Uani 1 1 d .
H18A H 0.9602 0.7780 0.8787 0.045 Uiso 1 1 calc R
H18B H 0.9010 0.7627 0.9880 0.045 Uiso 1 1 calc R
C19 C 0.7687(8) 1.2032(5) 0.5505(9) 0.031(2) 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'
Cu Cu 0.3201 1.2651 '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
N1 Cu1 S2 114.0(2) . 2_656
N1 Cu1 S1 121.2(2) . .
S2 Cu1 S1 107.82(10) 2_656 .
N1 Cu1 S3 108.6(3) . 4_586
S2 Cu1 S3 107.79(11) 2_656 4_586
S1 Cu1 S3 95.15(11) . 4_586
C1 O1 C18 118.2(6) . .
C17 O2 C18 117.7(7) . .
C7 S1 C8 101.5(4) . .
C7 S1 Cu1 102.2(3) . .
C8 S1 Cu1 120.0(3) . .
C11 S2 C10 101.2(4) . .
C11 S2 Cu1 102.8(3) . 2_646
C10 S2 Cu1 104.5(3) . 2_646
C19 S3 Cu1 102.4(3) . 4_585
C19 N1 Cu1 171.9(6) . .
C2 C1 O1 121.6(7) . .
C2 C1 C6 121.3(8) . .
O1 C1 C6 116.5(7) . .
C3 C2 C1 121.6(8) . .
C2 C3 C4 117.4(9) . .
C5 C4 C3 121.0(9) . .
C4 C5 C6 122.8(8) . .
C5 C6 C1 115.9(8) . .
C5 C6 C7 123.1(7) . .
C1 C6 C7 120.9(8) . .
C6 C7 S1 114.7(6) . .
C9 C8 S1 114.5(6) . .
C8 C9 C10 112.1(7) . .
C9 C10 S2 111.0(6) . .
C12 C11 S2 114.9(6) . .
C13 C12 C17 119.2(8) . .
C13 C12 C11 119.5(9) . .
C17 C12 C11 121.2(8) . .
C12 C13 C14 121.4(10) . .
C15 C14 C13 118.7(10) . .
C14 C15 C16 122.2(9) . .
C15 C16 C17 118.3(10) . .
O2 C17 C12 115.8(8) . .
O2 C17 C16 124.1(9) . .
C12 C17 C16 120.2(9) . .
O2 C18 O1 112.0(7) . .
N1 C19 S3 178.5(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.936(8) .
Cu1 S2 2.329(3) 2_656
Cu1 S1 2.356(3) .
Cu1 S3 2.414(3) 4_586
O1 C1 1.395(9) .
O1 C18 1.430(9) .
O2 C17 1.380(10) .
O2 C18 1.399(11) .
S1 C7 1.809(9) .
S1 C8 1.816(9) .
S2 C11 1.827(9) .
S2 C10 1.856(8) .
S2 Cu1 2.329(3) 2_646
S3 C19 1.626(10) .
S3 Cu1 2.414(3) 4_585
N1 C19 1.210(10) .
C1 C2 1.386(11) .
C1 C6 1.407(11) .
C2 C3 1.381(12) .
C3 C4 1.407(11) .
C4 C5 1.353(12) .
C5 C6 1.403(12) .
C6 C7 1.502(12) .
C8 C9 1.531(11) .
C9 C10 1.554(11) .
C11 C12 1.496(11) .
C12 C13 1.379(12) .
C12 C17 1.404(13) .
C13 C14 1.397(12) .
C14 C15 1.381(13) .
C15 C16 1.384(12) .
C16 C17 1.417(12) .
