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#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512689.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_1512689
loop_
_publ_author_name
'Guo-Ping Yang'
'Rui-Ting Liu'
'Chen Ren'
'Lei Hou'
'Yao-Yu Wang'
'Qi-Zhen Shi'
_publ_section_title
;
 Silver(I)/cobalt(II) complexes with mixed V-shaped polycarboxylate and
 rod-like N-donor ligands: Syntheses, structures and properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              58
_journal_page_last               64
_journal_volume                  393
_journal_year                    2012
_chemical_formula_moiety         'C40 H30 Co2 N4 O14 S'
_chemical_formula_sum            'C40 H30 Co2 N4 O14 S'
_chemical_formula_weight         940.60
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.335(5)
_cell_length_b                   26.819(7)
_cell_length_c                   9.015(2)
_cell_measurement_reflns_used    1442
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.840
_cell_measurement_theta_min      2.648
_cell_volume                     4191.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0985
_diffrn_reflns_av_sigmaI/netI    0.0990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            10164
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.913
_exptl_absorpt_correction_T_max  0.8984
_exptl_absorpt_correction_T_min  0.8385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            noodle
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pink
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.245
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(7)
_refine_ls_extinction_coef       0.0049(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.274
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     112
_refine_ls_restrained_S_all      1.300
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_gt           0.1175
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3200
_refine_ls_wR_factor_ref         0.3482
_reflns_number_gt                2583
_reflns_number_total             3616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-58-64-3.cif
_cod_data_source_block           xb3802_0m
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               1512689
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z+1/2'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
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
S1 S 0.5000 0.0000 0.1644(17) 0.109(3) Uani 1 2 d SU
Co1 Co 0.67318(8) 0.15891(4) 0.7189(15) 0.0416(6) Uani 1 1 d .
C18 C 0.7267(7) -0.2444(4) 0.7088(15) 0.088(3) Uani 1 1 d DU
H18 H 0.6861 -0.2669 0.6999 0.105 Uiso 1 1 calc R
C20 C 0.8394(9) -0.1764(5) 0.734(3) 0.106(4) Uani 1 1 d DU
H20 H 0.8806 -0.1545 0.7439 0.127 Uiso 1 1 calc R
C17 C 0.7101(9) -0.1943(4) 0.6987(7) 0.096(4) Uani 1 1 d DU
H17 H 0.6592 -0.1846 0.6830 0.116 Uiso 1 1 calc R
O1W O 0.6465(7) 0.1537(4) 0.9423(19) 0.059(3) Uani 1 1 d .
H1WA H 0.6464 0.1827 0.9800 0.089 Uiso 1 1 d R
H1WB H 0.6020 0.1407 0.9521 0.089 Uiso 1 1 d R
O1 O 0.6935(6) 0.1635(3) 0.4860(19) 0.044(2) Uani 1 1 d .
O2 O 0.7099(5) 0.1404(3) 0.2545(18) 0.054(3) Uani 1 1 d .
O2W O 0.0429(13) 0.1290(9) 0.393(4) 0.085(7) Uani 0.50 1 d P
O3 O 0.5578(6) 0.1772(4) 0.6832(19) 0.061(2) Uani 1 1 d .
O3W O 0.0333(9) 0.3014(7) 0.126(3) 0.062(5) Uani 0.50 1 d P
O4 O 0.5128(10) 0.2163(6) 0.480(3) 0.125(6) Uani 1 1 d .
O5 O 0.4324(10) 0.0082(7) 0.088(3) 0.121(5) Uani 1 1 d U
N1 N 0.6641(6) 0.0766(4) 0.691(2) 0.055(3) Uani 1 1 d .
N2 N 0.7980(5) -0.2630(3) 0.731(2) 0.070(3) Uani 1 1 d DU
C16 C 0.7660(7) -0.1578(4) 0.7110(18) 0.093(4) Uani 1 1 d DU
C10 C 0.6209(9) -0.0032(5) 0.764(2) 0.069(5) Uani 1 1 d .
H10A H 0.5821 -0.0219 0.8087 0.083 Uiso 1 1 calc R
C11 C 0.6808(7) -0.0264(4) 0.703(3) 0.055(3) Uani 1 1 d .
C14 C 0.6911(8) -0.0806(4) 0.711(2) 0.056(3) Uani 1 1 d .
H14A H 0.6498 -0.0988 0.7483 0.068 Uiso 1 1 calc R
C1 C 0.6724(7) 0.1419(5) 0.372(2) 0.041(3) Uani 1 1 d .
C9 C 0.6156(8) 0.0482(5) 0.763(2) 0.055(3) Uani 1 1 d .
H9A H 0.5757 0.0632 0.8155 0.067 Uiso 1 1 calc R
C12 C 0.7304(9) 0.0038(5) 0.611(2) 0.063(4) Uani 1 1 d .
H12A H 0.7681 -0.0105 0.5509 0.076 Uiso 1 1 calc R
C13 C 0.7197(8) 0.0542(5) 0.614(2) 0.059(4) Uani 1 1 d .
H13A H 0.7534 0.0740 0.5601 0.071 Uiso 1 1 calc R
C2 C 0.5932(8) 0.1160(5) 0.372(2) 0.057(3) Uani 1 1 d U
C8 C 0.5368(9) 0.1806(8) 0.547(3) 0.080(6) Uani 1 1 d .
C6 C 0.5142(10) 0.0500(7) 0.284(2) 0.080(4) Uani 1 1 d U
C15 C 0.7512(9) -0.1054(5) 0.672(3) 0.069(4) Uani 1 1 d .
H15A H 0.7882 -0.0890 0.6159 0.082 Uiso 1 1 calc R
C3 C 0.5340(9) 0.1319(7) 0.460(2) 0.073(4) Uani 1 1 d U
C7 C 0.5826(9) 0.0748(6) 0.277(2) 0.069(4) Uani 1 1 d U
H7 H 0.6212 0.0648 0.2119 0.083 Uiso 1 1 calc R
C4 C 0.4622(12) 0.1075(10) 0.452(3) 0.101(5) Uani 1 1 d U
H4 H 0.4197 0.1204 0.5021 0.121 Uiso 1 1 calc R
C5 C 0.4554(13) 0.0652(9) 0.372(3) 0.102(5) Uani 1 1 d U
H5 H 0.4103 0.0465 0.3767 0.122 Uiso 1 1 calc R
C19 C 0.8524(9) -0.2273(4) 0.744(3) 0.096(4) Uani 1 1 d DU
H19 H 0.9028 -0.2377 0.7601 0.115 Uiso 1 1 calc R
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'
Co Co 0.3494 0.9721 '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_1
_geom_angle_site_symmetry_3
O5 S1 O5 120.1(16) . 2_655
O5 S1 C6 107.8(10) . .
O5 S1 C6 108.2(10) 2_655 .
O5 S1 C6 108.2(10) . 2_655
O5 S1 C6 107.8(10) 2_655 2_655
C6 S1 C6 103.5(12) . 2_655
O1W Co1 O3 87.2(4) . .
O1W Co1 O2 92.9(4) . 3_655
O3 Co1 O2 179.9(5) . 3_655
O1W Co1 O1 176.5(5) . .
O3 Co1 O1 89.6(4) . .
O2 Co1 O1 90.3(4) 3_655 .
O1W Co1 N2 94.0(5) . 7_654
O3 Co1 N2 90.1(4) . 7_654
O2 Co1 N2 89.9(4) 3_655 7_654
O1 Co1 N2 87.4(5) . 7_654
O1W Co1 N1 91.6(4) . .
O3 Co1 N1 98.5(4) . .
O2 Co1 N1 81.5(4) 3_655 .
O1 Co1 N1 87.5(4) . .
N2 Co1 N1 170.0(4) 7_654 .
N2 C18 C17 124.2(12) . .
N2 C18 H18 117.9 . .
C17 C18 H18 117.9 . .
C16 C20 C19 120.9(14) . .
C16 C20 H20 119.5 . .
C19 C20 H20 119.5 . .
C16 C17 C18 122.6(13) . .
C16 C17 H17 118.7 . .
C18 C17 H17 118.7 . .
Co1 O1W H1WA 109.1 . .
Co1 O1W H1WB 109.3 . .
H1WA O1W H1WB 109.5 . .
C1 O1 Co1 138.1(8) . .
C1 O2 Co1 128.6(8) . 3_654
C8 O3 Co1 115.9(9) . .
C9 N1 C13 117.4(11) . .
C9 N1 Co1 124.5(9) . .
C13 N1 Co1 117.2(8) . .
C18 N2 C19 113.2(11) . .
C18 N2 Co1 124.3(7) . 7_644
C19 N2 Co1 122.1(8) . 7_644
C20 C16 C17 113.7(12) . .
C20 C16 C15 122.8(11) . .
C17 C16 C15 122.4(12) . .
C11 C10 C9 120.9(12) . .
C11 C10 H10A 119.6 . .
C9 C10 H10A 119.5 . .
C10 C11 C12 116.3(12) . .
C10 C11 C14 122.4(13) . .
C12 C11 C14 120.9(13) . .
C15 C14 C11 126.7(13) . .
C15 C14 H14A 116.6 . .
C11 C14 H14A 116.6 . .
O2 C1 O1 124.7(11) . .
O2 C1 C2 116.9(12) . .
O1 C1 C2 118.3(11) . .
N1 C9 C10 122.9(13) . .
N1 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C13 C12 C11 117.4(13) . .
C13 C12 H12A 121.3 . .
C11 C12 H12A 121.3 . .
N1 C13 C12 124.1(12) . .
N1 C13 H13A 118.0 . .
C12 C13 H13A 117.9 . .
C3 C2 C7 119.9(13) . .
C3 C2 C1 122.1(13) . .
C7 C2 C1 118.0(14) . .
O4 C8 O3 129.4(18) . .
O4 C8 C3 114(2) . .
O3 C8 C3 116(2) . .
C5 C6 C7 122.4(17) . .
C5 C6 S1 119.2(13) . .
C7 C6 S1 118.2(15) . .
C14 C15 C16 124.9(15) . .
C14 C15 H15A 117.5 . .
C16 C15 H15A 117.5 . .
C2 C3 C4 119.4(16) . .
C2 C3 C8 122.9(13) . .
C4 C3 C8 116.9(16) . .
C6 C7 C2 118.0(16) . .
C6 C7 H7 121.0 . .
C2 C7 H7 121.0 . .
C5 C4 C3 120(2) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.1(18) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
N2 C19 C20 125.4(14) . .
N2 C19 H19 117.3 . .
C20 C19 H19 117.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
S1 O5 1.376(18) .
S1 O5 1.376(18) 2_655
S1 C6 1.736(19) .
S1 C6 1.736(19) 2_655
Co1 O1W 2.072(11) .
Co1 O3 2.085(10) .
Co1 O2 2.111(9) 3_655
Co1 O1 2.133(10) .
Co1 N2 2.157(9) 7_654
Co1 N1 2.226(10) .
C18 N2 1.346(9) .
C18 C17 1.378(10) .
C18 H18 0.9300 .
C20 C16 1.382(10) .
C20 C19 1.386(10) .
C20 H20 0.9300 .
C17 C16 1.381(10) .
C17 H17 0.9300 .
O1W H1WA 0.8500 .
O1W H1WB 0.8500 .
O1 C1 1.236(17) .
O2 C1 1.242(16) .
O2 Co1 2.111(9) 3_654
O3 C8 1.28(3) .
O4 C8 1.21(3) .
N1 C9 1.308(17) .
N1 C13 1.330(18) .
N2 C19 1.348(9) .
N2 Co1 2.157(9) 7_644
C16 C15 1.471(19) .
C10 C11 1.33(2) .
C10 C9 1.38(2) .
C10 H10A 0.9300 .
C11 C12 1.44(2) .
C11 C14 1.466(15) .
C14 C15 1.286(19) .
C14 H14A 0.9300 .
C1 C2 1.539(18) .
C9 H9A 0.9300 .
C12 C13 1.364(19) .
C12 H12A 0.9300 .
C13 H13A 0.9300 .
C2 C3 1.36(2) .
C2 C7 1.41(2) .
C8 C3 1.52(3) .
C6 C5 1.35(3) .
C6 C7 1.36(2) .
C15 H15A 0.9300 .
C3 C4 1.41(2) .
C7 H7 0.9300 .
C4 C5 1.35(3) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C19 H19 0.9300 .
