#------------------------------------------------------------------------------
#$Date: 2019-09-18 18:53:56 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/04/7200496.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_7200496
loop_
_publ_author_name
'Carballo, Rosa'
'Covelo, Berta'
'Fernández-Hermida, Nuria'
'Lago, Ana B.'
'Vázquez-López, Ezequiel M.'
_publ_section_title
;
 From copper(II) carboxylate to copper(II) 4-pyridylsulfonate coordination
 polymers as a consequence of the copper(II)-assisted oxidative cleavage
 of the 4,4'-dipyridyldisulfide ligand
;
_journal_coden_ASTM              CRECF4
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              817
_journal_page_last               826
_journal_paper_doi               10.1039/b816721d
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C30 H32 Cu N6 O10 S6'
_chemical_formula_weight         892.52
_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                 114.9010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.9365(13)
_cell_length_b                   10.7022(7)
_cell_length_c                   20.3222(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3735.7(4)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.949
_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  0.0382
_diffrn_reflns_av_sigmaI/netI    0.0721
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11065
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.04
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8520
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.883
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4303
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.883
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0361
_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)+(0.0247P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0697
_reflns_number_gt                2781
_reflns_number_total             4303
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816721D.txt
_cod_data_source_block           bc1a
_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 

 Replaced the incorrect bibliographical reference to the original
 publication with a proper one.

 Antanas Vaitkus,
 2019-09-18
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7200496
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu 0.0000 0.18283(3) 0.2500 0.02771(11) Uani 1 2 d S . .
S1 S 0.08605(4) 0.62335(5) 0.49837(3) 0.03909(17) Uani 1 1 d . . .
S2 S -0.00580(4) 0.74077(5) 0.47291(4) 0.04013(18) Uani 1 1 d . . .
N1 N 0.01887(11) 0.31789(16) 0.32652(10) 0.0282(4) Uani 1 1 d . . .
N2 N 0.01003(10) 1.04825(15) 0.32486(10) 0.0266(4) Uani 1 1 d . . .
O1 O 0.13697(11) 0.1804(2) 0.28471(13) 0.0458(5) Uani 1 1 d . . .
C1 C -0.02851(13) 0.4172(2) 0.31567(13) 0.0318(6) Uani 1 1 d . . .
H1 H -0.0739 0.4211 0.2730 0.038 Uiso 1 1 calc R . .
C2 C -0.01258(13) 0.5130(2) 0.36502(13) 0.0313(6) Uani 1 1 d . . .
H2 H -0.0466 0.5803 0.3555 0.038 Uiso 1 1 calc R . .
C3 C 0.05456(13) 0.50840(19) 0.42911(12) 0.0280(5) Uani 1 1 d . . .
C4 C 0.10356(13) 0.40527(19) 0.44154(13) 0.0290(5) Uani 1 1 d . . .
H4 H 0.1488 0.3986 0.4842 0.035 Uiso 1 1 calc R . .
C5 C 0.08368(13) 0.3141(2) 0.38951(13) 0.0302(5) Uani 1 1 d . . .
H5 H 0.1167 0.2457 0.3981 0.036 Uiso 1 1 calc R . .
C6 C 0.00551(13) 0.85603(19) 0.41562(12) 0.0273(5) Uani 1 1 d . . .
C7 C -0.03607(13) 0.9664(2) 0.40873(12) 0.0304(6) Uani 1 1 d . . .
H7 H -0.0660 0.9775 0.4347 0.036 Uiso 1 1 calc R . .
C8 C -0.03245(13) 1.0582(2) 0.36335(12) 0.0290(5) Uani 1 1 d . . .
H8 H -0.0608 1.1311 0.3590 0.035 Uiso 1 1 calc R . .
C9 C 0.05120(13) 0.94232(19) 0.33313(13) 0.0293(5) Uani 1 1 d . . .
H9 H 0.0818 0.9342 0.3077 0.035 Uiso 1 1 calc R . .
C10 C 0.05035(13) 0.84528(19) 0.37740(13) 0.0306(6) Uani 1 1 d . . .
H10 H 0.0796 0.7736 0.3814 0.037 Uiso 1 1 calc R . .
H1A H 0.1680(17) 0.128(3) 0.3094(17) 0.066(12) Uiso 1 1 d . . .
H1B H 0.1535(14) 0.204(2) 0.2595(14) 0.033(9) Uiso 1 1 d . . .
S11 S 0.27351(4) 0.80720(7) 0.69609(4) 0.0498(2) Uani 1 1 d . . .
O11 O 0.19992(11) 0.75206(16) 0.68817(10) 0.0547(5) Uani 1 1 d . . .
O12 O 0.31676(12) 0.8639(2) 0.76670(12) 0.0746(6) Uani 1 1 d . . .
O13 O 0.31677(14) 0.7223(2) 0.67322(15) 0.0988(9) Uani 1 1 d . . .
N11 N 0.19685(16) 1.1236(3) 0.5305(2) 0.0841(10) Uani 1 1 d . . .
C11 C 0.21442(18) 1.1431(3) 0.5992(2) 0.0743(11) Uani 1 1 d . . .
H11 H 0.2095 1.2241 0.6134 0.089 Uiso 1 1 calc R . .
C12 C 0.23966(16) 1.0519(3) 0.65224(18) 0.0557(8) Uani 1 1 d . . .
H12 H 0.2518 1.0715 0.7004 0.067 Uiso 1 1 calc R . .
C13 C 0.24636(14) 0.9311(2) 0.63189(15) 0.0408(7) Uani 1 1 d . . .
C14 C 0.22893(17) 0.9078(3) 0.56022(18) 0.0616(9) Uani 1 1 d . . .
H14 H 0.2329 0.8276 0.5445 0.074 Uiso 1 1 calc R . .
C15 C 0.20504(19) 1.0078(4) 0.51163(19) 0.0831(12) Uani 1 1 d . . .
H15 H 0.1943 0.9922 0.4633 0.100 Uiso 1 1 calc R . .
O1W O 0.2606(2) 0.0239(3) 0.36541(17) 0.0811(9) Uani 1 1 d . . .
H1WA H 0.2854(17) 0.038(3) 0.3419(18) 0.055(12) Uiso 1 1 d . . .
H1WB H 0.249(2) -0.037(3) 0.353(2) 0.082(17) Uiso 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
_geom_angle_publ_flag
N1 Cu N1 89.84(10) . 2 ?
N1 Cu N2 175.62(7) . 2_545 ?
N1 Cu N2 90.02(7) 2 2_545 ?
N1 Cu N2 90.02(7) . 1_545 ?
N1 Cu N2 175.62(7) 2 1_545 ?
N2 Cu N2 90.45(10) 2_545 1_545 ?
N1 Cu O1 93.03(8) . 2 ?
N1 Cu O1 87.86(7) 2 2 ?
N2 Cu O1 91.35(8) 2_545 2 ?
N2 Cu O1 87.77(7) 1_545 2 ?
N1 Cu O1 87.86(7) . . ?
N1 Cu O1 93.03(8) 2 . ?
N2 Cu O1 87.77(7) 2_545 . ?
N2 Cu O1 91.35(8) 1_545 . ?
O1 Cu O1 178.75(12) 2 . ?
C3 S1 S2 105.17(8) . . ?
C6 S2 S1 105.74(8) . . ?
C1 N1 C5 117.09(19) . . ?
C1 N1 Cu 122.88(16) . . ?
C5 N1 Cu 119.90(15) . . ?
C8 N2 C9 116.89(19) . . ?
C8 N2 Cu 119.14(14) . 1_565 ?
C9 N2 Cu 123.62(15) . 1_565 ?
Cu O1 H1A 127(2) . . ?
Cu O1 H1B 120.6(19) . . ?
H1A O1 H1B 105(3) . . ?
N1 C1 C2 122.8(2) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C1 C2 C3 119.4(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 118.4(2) . . ?
C2 C3 S1 126.18(17) . . ?
C4 C3 S1 115.43(18) . . ?
C5 C4 C3 118.6(2) . . ?
C5 C4 H4 120.7 . . ?
C3 C4 H4 120.7 . . ?
N1 C5 C4 123.7(2) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C10 C6 C7 118.1(2) . . ?
C10 C6 S2 125.97(17) . . ?
C7 C6 S2 115.91(17) . . ?
C8 C7 C6 119.3(2) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
N2 C8 C7 123.2(2) . . ?
N2 C8 H8 118.4 . . ?
C7 C8 H8 118.4 . . ?
N2 C9 C10 123.4(2) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
C6 C10 C9 119.0(2) . . ?
C6 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
O13 S11 O12 115.22(16) . . ?
O13 S11 O11 111.07(13) . . ?
O12 S11 O11 113.17(13) . . ?
O13 S11 C13 105.33(13) . . ?
O12 S11 C13 106.37(13) . . ?
O11 S11 C13 104.66(11) . . ?
C11 N11 C15 116.7(3) . . ?
N11 C11 C12 124.7(3) . . ?
N11 C11 H11 117.7 . . ?
C12 C11 H11 117.7 . . ?
C13 C12 C11 118.3(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C14 C13 C12 118.5(3) . . ?
C14 C13 S11 120.6(2) . . ?
C12 C13 S11 120.9(2) . . ?
C13 C14 C15 118.2(3) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
N11 C15 C14 123.7(3) . . ?
N11 C15 H15 118.1 . . ?
C14 C15 H15 118.1 . . ?
H1WA O1W H1WB 97(4) . . ?
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
Cu N1 2.0414(18) . ?
Cu N1 2.0414(18) 2 ?
Cu N2 2.0449(18) 2_545 ?
Cu N2 2.0449(18) 1_545 ?
Cu O1 2.3843(19) 2 ?
Cu O1 2.3843(19) . ?
S1 C3 1.773(2) . ?
S1 S2 2.0283(9) . ?
S2 C6 1.770(2) . ?
N1 C1 1.348(3) . ?
N1 C5 1.350(3) . ?
N2 C8 1.342(3) . ?
N2 C9 1.346(2) . ?
N2 Cu 2.0449(18) 1_565 ?
O1 H1A 0.81(3) . ?
O1 H1B 0.75(2) . ?
C1 C2 1.376(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(3) . ?
C4 C5 1.370(3) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C6 C10 1.376(3) . ?
C6 C7 1.393(3) . ?
C7 C8 1.369(3) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.379(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
S11 O13 1.4261(19) . ?
S11 O12 1.452(2) . ?
S11 O11 1.4585(18) . ?
S11 C13 1.778(3) . ?
N11 C11 1.310(5) . ?
N11 C15 1.326(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.374(4) . ?
C14 C15 1.396(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
O1W H1WA 0.81(3) . ?
O1W H1WB 0.70(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1W H1WB O13 0.70(3) 2.28(3) 2.956(5) 162(4) 7_556
O1W H1WA O12 0.81(3) 2.14(3) 2.897(5) 156(3) 6_565
O1 H1B O11 0.75(2) 2.04(2) 2.786(3) 173(3) 6_565
O1 H1A O1W 0.81(3) 1.98(3) 2.783(4) 167(3) .
C2 H2 O12 0.93 2.53 3.276(3) 138.0 8_465
C9 H9 O13 0.93 2.45 3.105(3) 127.3 7_566
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 S1 S2 C6 -89.00(11) . . . . ?
