#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:34:58 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179252 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317242.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_4317242
loop_
_publ_author_name
'Brandon Kilduff'
'Dmitry Pogozhev'
'Stéphane A. Baudron'
'Mir Wais Hosseini'
_publ_contact_author
; Prof Mir Wais Hosseini
  Laboratoire de Chimie de Coordination Organique, 
  UMR CNRS 7140, Université de Strasbourg,
  CS 90032
  F-67081 Strasbourg Cedex, France 
;
_publ_contact_author_email       hosseini@unistra.fr
_publ_contact_author_fax         '33 3 68 85 13 23'
_publ_contact_author_phone       '33 3 68 85 13 25'
_publ_section_title
;
 Heterometallic Architectures Based on the Combination of Heteroleptic
 Copper and Cobalt Complexes with Silver Salts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11231
_journal_page_last               11239
_journal_paper_doi               10.1021/ic1019235
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C40 H32 Ag Cu2 N8 O4, C F3 O3 S '
_chemical_formula_sum            'C41 H32 Ag Cu2 F3 N8 O7 S'
_chemical_formula_weight         1072.76
_chemical_name_systematic
;
 ?
;
_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                101.2980(10)
_cell_angle_beta                 93.9740(10)
_cell_angle_gamma                102.1420(10)
_cell_formula_units_Z            1
_cell_length_a                   7.9711(2)
_cell_length_b                   9.1922(2)
_cell_length_c                   14.6259(4)
_cell_measurement_reflns_used    9730
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.32
_cell_volume                     1020.54(4)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15337
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_correction_T_min  0.8280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             538
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.688
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.387
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4624
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.394
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0648
_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)+(0.0238P)²+6.0568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                4501
_reflns_number_total             4624
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019235_si_001_05.cif
_cod_data_source_block           compound7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4317242
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
C1 C 0.0059(7) 0.7549(7) 0.3675(4) 0.0281(12) Uani 1 1 d . . .
H1 H 0.0185 0.7021 0.4147 0.034 Uiso 1 1 calc R . .
C2 C -0.0789(7) 0.6865(7) 0.2769(4) 0.0298(12) Uani 1 1 d . . .
H2 H -0.1310 0.5839 0.2541 0.036 Uiso 1 1 calc R . .
C3 C -0.0691(7) 0.8019(6) 0.2291(4) 0.0251(11) Uani 1 1 d . . .
H3 H -0.1133 0.7916 0.1671 0.030 Uiso 1 1 calc R . .
C4 C 0.0204(6) 0.9393(6) 0.2909(4) 0.0219(10) Uani 1 1 d . . .
C5 C 0.0568(6) 1.0878(6) 0.2742(3) 0.0200(10) Uani 1 1 d . . .
C6 C 0.1423(7) 1.2207(6) 0.3410(4) 0.0213(10) Uani 1 1 d . . .
C7 C 0.1600(7) 1.3749(6) 0.3343(4) 0.0271(11) Uani 1 1 d . . .
H7 H 0.1208 1.4097 0.2831 0.032 Uiso 1 1 calc R . .
C8 C 0.2467(8) 1.4634(7) 0.4184(4) 0.0324(13) Uani 1 1 d . . .
H8 H 0.2769 1.5693 0.4348 0.039 Uiso 1 1 calc R . .
C9 C 0.2802(8) 1.3634(7) 0.4739(4) 0.0287(12) Uani 1 1 d . . .
H9 H 0.3382 1.3940 0.5343 0.034 Uiso 1 1 calc R . .
C10 C 0.0000(6) 1.1130(6) 0.1803(3) 0.0189(9) Uani 1 1 d . . .
C11 C -0.1706(6) 1.0589(6) 0.1396(4) 0.0212(10) Uani 1 1 d . . .
H11 H -0.2480 1.0022 0.1712 0.025 Uiso 1 1 calc R . .
C12 C -0.1176(7) 1.1651(6) 0.0116(4) 0.0264(11) Uani 1 1 d . . .
H12 H -0.1572 1.1820 -0.0459 0.032 Uiso 1 1 calc R . .
C13 C 0.0535(7) 1.2246(6) 0.0462(4) 0.0252(11) Uani 1 1 d . . .
H13 H 0.1272 1.2817 0.0131 0.030 Uiso 1 1 calc R . .
C14 C 0.1142(6) 1.1978(6) 0.1314(4) 0.0214(10) Uani 1 1 d . . .
H14 H 0.2296 1.2360 0.1557 0.026 Uiso 1 1 calc R . .
C15 C 0.3181(9) 0.7164(7) 0.6406(4) 0.0339(13) Uani 1 1 d . . .
H15A H 0.2158 0.6468 0.6067 0.051 Uiso 1 1 calc R . .
H15B H 0.3095 0.7304 0.7068 0.051 Uiso 1 1 calc R . .
H15C H 0.4172 0.6759 0.6265 0.051 Uiso 1 1 calc R . .
C16 C 0.3367(7) 0.8667(6) 0.6125(4) 0.0241(11) Uani 1 1 d . . .
C17 C 0.4465(7) 0.9972(6) 0.6707(4) 0.0227(10) Uani 1 1 d . . .
C18 C 0.4650(7) 1.1454(7) 0.6543(4) 0.0249(11) Uani 1 1 d . . .
C19 C 0.5711(8) 1.2792(7) 0.7257(4) 0.0354(14) Uani 1 1 d . . .
H19A H 0.5540 1.3720 0.7099 0.053 Uiso 1 1 calc R . .
H19B H 0.6911 1.2771 0.7262 0.053 Uiso 1 1 calc R . .
H19C H 0.5361 1.2740 0.7867 0.053 Uiso 1 1 calc R . .
C20 C 0.5333(7) 0.9814(7) 0.7557(4) 0.0245(11) Uani 1 1 d . . .
N1 N 0.0661(6) 0.9049(5) 0.3774(3) 0.0233(9) Uani 1 1 d . . .
N2 N 0.2182(6) 1.2172(5) 0.4292(3) 0.0222(9) Uani 1 1 d . . .
N3 N -0.2295(6) 1.0840(6) 0.0574(3) 0.0250(9) Uani 1 1 d . . .
N4 N 0.6007(7) 0.9720(7) 0.8253(4) 0.0360(12) Uani 1 1 d . . .
O1 O 0.2462(5) 0.8676(5) 0.5368(3) 0.0287(9) Uani 1 1 d . . .
O2 O 0.3942(5) 1.1733(5) 0.5817(3) 0.0314(9) Uani 1 1 d . . .
Cu1 Cu 0.22813(8) 1.03970(7) 0.48121(4) 0.02034(17) Uani 1 1 d . . .
Ag1 Ag -0.5040(2) 1.03114(10) 0.00405(13) 0.0261(3) Uani 0.50 1 d P . .
S1 S -0.4575(3) 1.4231(3) 0.0201(2) 0.0407(6) Uani 0.50 1 d PD A -1
C21 C -0.4575(3) 1.4231(3) 0.0201(2) 0.0407(6) Uani 0.50 1 d PD A -1
O5 O -0.5140(17) 1.2875(16) -0.0421(12) 0.0459(18) Uani 0.50 1 d PD A -1
O4 O -0.5270(16) 1.4284(14) 0.1103(9) 0.0459(18) Uani 0.50 1 d PD A -1
O3 O -0.2768(14) 1.4802(12) 0.0380(8) 0.0459(18) Uani 0.50 1 d PD A -1
F2 F -0.2905(14) 1.4492(11) -0.0072(9) 0.064(2) Uani 0.50 1 d PD A -1
F1 F -0.4645(15) 1.4216(13) 0.1077(9) 0.064(2) Uani 0.50 1 d PD A -1
F3 F -0.5548(15) 1.2940(15) -0.0375(13) 0.064(2) Uani 0.50 1 d PD A -1
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'
F F 0.0171 0.0103 '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'
Ag Ag -0.8971 1.1015 '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 C1 C2 111.8(5) . . ?
N1 C1 H1 124.1 . . ?
C2 C1 H1 124.1 . . ?
C3 C2 C1 106.0(5) . . ?
C3 C2 H2 127.0 . . ?
C1 C2 H2 127.0 . . ?
C2 C3 C4 107.9(5) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
N1 C4 C5 123.6(5) . . ?
N1 C4 C3 107.9(5) . . ?
C5 C4 C3 128.5(5) . . ?
C4 C5 C6 125.1(5) . . ?
C4 C5 C10 119.5(4) . . ?
C6 C5 C10 115.4(5) . . ?
N2 C6 C5 123.1(5) . . ?
N2 C6 C7 108.7(5) . . ?
C5 C6 C7 128.1(5) . . ?
C8 C7 C6 106.8(5) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C7 C8 C9 106.7(5) . . ?
C7 C8 H8 126.6 . . ?
C9 C8 H8 126.6 . . ?
N2 C9 C8 111.6(5) . . ?
N2 C9 H9 124.2 . . ?
C8 C9 H9 124.2 . . ?
C11 C10 C14 117.2(4) . . ?
C11 C10 C5 121.4(5) . . ?
C14 C10 C5 121.3(4) . . ?
N3 C11 C10 123.6(5) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
N3 C12 C13 122.7(5) . . ?
N3 C12 H12 118.6 . . ?
C13 C12 H12 118.6 . . ?
C12 C13 C14 119.0(5) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C10 119.4(5) . . ?
C13 C14 H14 120.3 . . ?
C10 C14 H14 120.3 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 124.2(5) . . ?
O1 C16 C15 116.7(5) . . ?
C17 C16 C15 119.1(5) . . ?
C18 C17 C16 123.8(5) . . ?
C18 C17 C20 117.5(5) . . ?
C16 C17 C20 118.4(5) . . ?
O2 C18 C17 123.1(5) . . ?
O2 C18 C19 117.1(5) . . ?
C17 C18 C19 119.8(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C17 177.9(6) . . ?
C1 N1 C4 106.4(4) . . ?
C1 N1 Cu1 126.1(4) . . ?
C4 N1 Cu1 126.2(4) . . ?
C9 N2 C6 106.2(4) . . ?
C9 N2 Cu1 125.9(4) . . ?
C6 N2 Cu1 127.9(4) . . ?
C11 N3 C12 118.1(4) . . ?
C11 N3 Ag1 123.6(4) . . ?
C12 N3 Ag1 117.6(4) . . ?
C11 N3 Ag1 118.6(3) . 2_475 ?
C12 N3 Ag1 122.8(4) . 2_475 ?
Ag1 N3 Ag1 15.15(5) . 2_475 ?
C16 O1 Cu1 128.6(4) . . ?
C18 O2 Cu1 130.2(4) . . ?
O2 Cu1 O1 89.76(16) . . ?
O2 Cu1 N2 87.89(17) . . ?
O1 Cu1 N2 177.62(17) . . ?
O2 Cu1 N1 178.3(2) . . ?
O1 Cu1 N1 90.55(18) . . ?
N2 Cu1 N1 91.79(18) . . ?
Ag1 Ag1 N3 83.7(4) 2_475 . ?
Ag1 Ag1 N3 81.1(4) 2_475 2_475 ?
N3 Ag1 N3 164.85(5) . 2_475 ?
Ag1 Ag1 O5 152.7(5) 2_475 . ?
N3 Ag1 O5 98.3(3) . . ?
N3 Ag1 O5 95.2(3) 2_475 . ?
F1 S1 O5 116.9(10) . . ?
F1 S1 F3 112.7(10) . . ?
O5 S1 F3 14.8(9) . . ?
F1 S1 F2 115.0(7) . . ?
O5 S1 F2 94.4(7) . . ?
F3 S1 F2 108.5(7) . . ?
F1 S1 O3 90.0(7) . . ?
O5 S1 O3 116.5(7) . . ?
F3 S1 O3 131.4(8) . . ?
F2 S1 O3 27.0(6) . . ?
F1 S1 O4 20.5(7) . . ?
O5 S1 O4 114.2(9) . . ?
F3 S1 O4 105.1(9) . . ?
F2 S1 O4 134.4(8) . . ?
O3 S1 O4 108.1(7) . . ?
S1 O5 Ag1 121.8(10) . . ?
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
C1 N1 1.336(7) . ?
C1 C2 1.406(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.372(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.416(7) . ?
C3 H3 0.9300 . ?
C4 N1 1.405(6) . ?
C4 C5 1.408(7) . ?
C5 C6 1.415(7) . ?
C5 C10 1.492(7) . ?
C6 N2 1.395(6) . ?
C6 C7 1.418(7) . ?
C7 C8 1.380(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.393(8) . ?
C8 H8 0.9300 . ?
C9 N2 1.345(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.393(7) . ?
C10 C14 1.399(7) . ?
C11 N3 1.341(7) . ?
C11 H11 0.9300 . ?
C12 N3 1.341(7) . ?
C12 C13 1.377(7) . ?
C12 H12 0.9300 . ?
C13 C14 1.392(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C16 1.498(8) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O1 1.282(6) . ?
C16 C17 1.409(8) . ?
C17 C18 1.408(8) . ?
C17 C20 1.427(7) . ?
C18 O2 1.263(6) . ?
C18 C19 1.502(8) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.146(7) . ?
N1 Cu1 1.957(4) . ?
N2 Cu1 1.944(5) . ?
N3 Ag1 2.191(5) . ?
N3 Ag1 2.204(5) 2_475 ?
O1 Cu1 1.940(4) . ?
O2 Cu1 1.939(4) . ?
Ag1 Ag1 0.5793(16) 2_475 ?
Ag1 N3 2.204(5) 2_475 ?
Ag1 O5 2.591(16) . ?
S1 F1 1.289(13) . ?
S1 O5 1.359(13) . ?
S1 F3 1.360(13) . ?
S1 F2 1.402(10) . ?
S1 O3 1.412(11) . ?
S1 O4 1.461(11) . ?
