#------------------------------------------------------------------------------
#$Date: 2019-09-18 18:53:56 +0300 (Wed, 18 Sep 2019) $
#$Revision: 218472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/20/04/7200498.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_7200498
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            'C14 H24 Cu N2 O10 S4'
_chemical_formula_weight         572.13
_space_group_IT_number           2
_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                71.048(3)
_cell_angle_beta                 83.663(3)
_cell_angle_gamma                77.074(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6637(14)
_cell_length_b                   7.8319(14)
_cell_length_c                   10.2543(18)
_cell_measurement_reflns_used    1442
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      2.73
_cell_volume                     566.89(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 0.979
_diffrn_measured_fraction_theta_max 0.943
_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  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3699
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8692
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             295
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2581
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0541
_refine_ls_R_factor_gt           0.0375
_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)+(0.0363P)²+0.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                1996
_reflns_number_total             2581
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B816721D.txt
_cod_data_source_block           121
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' 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      P-1
_cod_database_code               7200498
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
Cu Cu 0.5000 1.0000 0.5000 0.03146(15) Uani 1 2 d S . .
N1 N 0.4063(3) 0.8256(3) 0.4312(2) 0.0302(5) Uani 1 1 d . . .
O1 O 0.2921(3) 0.2506(3) 0.3504(2) 0.0571(7) Uani 1 1 d . . .
O2 O 0.0078(3) 0.4600(3) 0.2985(2) 0.0550(6) Uani 1 1 d . . .
O3 O 0.2514(3) 0.4798(3) 0.1265(2) 0.0513(6) Uani 1 1 d . . .
O4 O 0.3083(3) 0.9863(3) 0.65023(19) 0.0361(4) Uani 1 1 d . . .
S1 S 0.19912(10) 0.43089(9) 0.27194(7) 0.03586(19) Uani 1 1 d . . .
S2 S 0.30678(11) 0.82541(9) 0.78372(7) 0.0383(2) Uani 1 1 d . . .
C1 C 0.2323(4) 0.8175(4) 0.4449(3) 0.0387(7) Uani 1 1 d . . .
H1 H 0.1548 0.8938 0.4885 0.046 Uiso 1 1 calc R . .
C2 C 0.1623(4) 0.7021(4) 0.3980(3) 0.0387(7) Uani 1 1 d . . .
H2 H 0.0405 0.7008 0.4096 0.046 Uiso 1 1 calc R . .
C3 C 0.2766(4) 0.5883(3) 0.3333(3) 0.0305(6) Uani 1 1 d . . .
C4 C 0.4563(4) 0.5967(4) 0.3169(3) 0.0355(6) Uani 1 1 d . . .
H4 H 0.5359 0.5236 0.2720 0.043 Uiso 1 1 calc R . .
C5 C 0.5159(4) 0.7147(4) 0.3680(3) 0.0337(6) Uani 1 1 d . . .
H5 H 0.6374 0.7177 0.3582 0.040 Uiso 1 1 calc R . .
C6 C 0.4137(5) 0.8785(5) 0.9065(3) 0.0551(9) Uani 1 1 d . . .
H6A H 0.5356 0.8852 0.8758 0.083 Uiso 1 1 calc R . .
H6B H 0.4115 0.7841 0.9939 0.083 Uiso 1 1 calc R . .
H6C H 0.3517 0.9949 0.9162 0.083 Uiso 1 1 calc R . .
C7 C 0.0831(5) 0.8676(6) 0.8484(4) 0.0630(10) Uani 1 1 d . . .
H7A H 0.0520 0.9906 0.8545 0.094 Uiso 1 1 calc R . .
H7B H 0.0715 0.7810 0.9384 0.094 Uiso 1 1 calc R . .
H7C H 0.0043 0.8541 0.7875 0.094 Uiso 1 1 calc R . .
O1W O 0.2172(4) 0.3134(4) 0.9183(3) 0.0627(7) Uani 1 1 d . . .
H11 H 0.223(5) 0.373(6) 0.979(5) 0.084(14) Uiso 1 1 d . . .
H12 H 0.138(7) 0.394(7) 0.857(5) 0.101(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'
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'
O O 0.0106 0.0060 '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
O4 Cu O4 180.000(1) 2_676 . ?
O4 Cu N1 88.78(8) 2_676 . ?
O4 Cu N1 91.22(8) . . ?
O4 Cu N1 91.22(8) 2_676 2_676 ?
O4 Cu N1 88.78(8) . 2_676 ?
N1 Cu N1 180.000(1) . 2_676 ?
O4 Cu O1 92.03(9) 2_676 1_565 ?
O4 Cu O1 87.97(9) . 1_565 ?
N1 Cu O1 87.74(8) . 1_565 ?
N1 Cu O1 92.26(8) 2_676 1_565 ?
O4 Cu O1 87.97(9) 2_676 2_666 ?
O4 Cu O1 92.03(9) . 2_666 ?
N1 Cu O1 92.26(8) . 2_666 ?
N1 Cu O1 87.74(8) 2_676 2_666 ?
O1 Cu O1 180.0 1_565 2_666 ?
O4 Cu Cu 91.84(5) 2_676 1_565 ?
O4 Cu Cu 88.16(5) . 1_565 ?
N1 Cu Cu 150.67(6) . 1_565 ?
N1 Cu Cu 29.33(6) 2_676 1_565 ?
O1 Cu Cu 62.93(5) 1_565 1_565 ?
O1 Cu Cu 117.07(5) 2_666 1_565 ?
C1 N1 C5 117.4(2) . . ?
C1 N1 Cu 121.44(18) . . ?
C5 N1 Cu 121.13(19) . . ?
S1 O1 Cu 163.37(13) . 1_545 ?
S2 O4 Cu 125.37(12) . . ?
O2 S1 O1 113.25(15) . . ?
O2 S1 O3 113.55(14) . . ?
O1 S1 O3 113.03(14) . . ?
O2 S1 C3 106.29(13) . . ?
O1 S1 C3 104.98(12) . . ?
O3 S1 C3 104.71(12) . . ?
O4 S2 C7 103.03(16) . . ?
O4 S2 C6 106.01(14) . . ?
C7 S2 C6 98.87(18) . . ?
N1 C1 C2 123.4(3) . . ?
C1 C2 C3 118.6(3) . . ?
C2 C3 C4 118.6(2) . . ?
C2 C3 S1 121.9(2) . . ?
C4 C3 S1 119.4(2) . . ?
C5 C4 C3 119.1(2) . . ?
N1 C5 C4 122.8(3) . . ?
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 O4 2.0014(19) 2_676 ?
Cu O4 2.0014(19) . ?
Cu N1 2.014(2) . ?
Cu N1 2.014(2) 2_676 ?
Cu O1 2.434(2) 1_565 ?
Cu O1 2.434(2) 2_666 ?
Cu Cu 7.8319(14) 1_565 ?
N1 C1 1.339(4) . ?
N1 C5 1.341(3) . ?
O1 S1 1.445(2) . ?
O1 Cu 2.434(2) 1_545 ?
O2 S1 1.441(2) . ?
O3 S1 1.448(2) . ?
O4 S2 1.5310(19) . ?
S1 C3 1.784(3) . ?
S2 C7 1.768(4) . ?
S2 C6 1.774(3) . ?
C1 C2 1.376(4) . ?
C2 C3 1.382(4) . ?
C3 C4 1.383(4) . ?
C4 C5 1.375(4) . ?
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 H11 O3 0.91(5) 2.00(5) 2.899(4) 174(4) 1_556
O1W H12 O2 0.91(5) 1.93(5) 2.825(4) 169(4) 2_566
O1W H12 S1 0.91(5) 2.88(5) 3.738(3) 159(4) 2_566
C1 H1 O4 0.93 2.50 2.990(3) 113.1 .
C2 H2 O2 0.93 2.57 2.927(4) 103.5 .
C5 H5 O4 0.93 2.42 2.900(3) 112.1 2_676
C6 H6C O1W 0.96 2.48 3.438(5) 172.9 1_565
