#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/58/4305805.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_4305805
loop_
_publ_author_name
'Malgorzata Kondracka'
'Ulli Englert'
_publ_contact_author_address
;
      Institut fuer Anorganische Chemie
      RWTH Aachen
      Landoltweg 1
      52074 Aachen
      Germany
;
_publ_contact_author_email       ullrich.englert@ac.rwth-aachen.de
_publ_contact_author_fax         0049-241-8092288
_publ_contact_author_name        'Ulli Englert'
_publ_contact_author_phone       0049-241-8090074
_publ_section_title
;
Bimetallic Coordination Polymers via Combination of Substitution-Inert
Building Blocks and Labile Connectors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10246
_journal_page_last               10257
_journal_paper_doi               10.1021/ic800748f
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C19 H18 Ag Cr F3 N3 O9 S, C3 H3, C H4 O'
_chemical_formula_sum            'C23 H25 Ag Cr F3 N3 O10 S'
_chemical_formula_weight         752.39
_chemical_name_common            'compound 3b'
_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                115.4480(10)
_cell_angle_beta                 107.4980(10)
_cell_angle_gamma                92.5230(10)
_cell_formula_units_Z            2
_cell_length_a                   10.5635(10)
_cell_length_b                   12.3559(12)
_cell_length_c                   13.5021(13)
_cell_measurement_reflns_used    6250
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.49
_cell_volume                     1486.7(2)
_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      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22483
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         30.78
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Platon
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         8544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0284
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0447P)²+0.0341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0751
_reflns_number_gt                7570
_reflns_number_total             8544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800748f_si_001_05.cif
_cod_data_source_block           comp3b
_cod_original_sg_symbol_Hall     -P1
_cod_database_code               4305805
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
Ag1 Ag 0.430983(13) 0.544150(11) 0.131822(10) 0.02387(5) Uani 1 1 d . . .
Cr1 Cr 1.06119(2) 0.84058(2) 0.73760(2) 0.01346(6) Uani 1 1 d . . .
S1 S 0.19149(5) 0.73602(4) 0.24098(4) 0.02540(9) Uani 1 1 d . . .
O1 O 0.86903(11) 0.84370(10) 0.68493(9) 0.0180(2) Uani 1 1 d . . .
O2 O 1.03924(11) 0.71224(10) 0.58229(9) 0.0180(2) Uani 1 1 d . . .
O3 O 1.09149(11) 0.96493(10) 0.89581(9) 0.0176(2) Uani 1 1 d . . .
O4 O 1.09809(11) 0.96730(10) 0.69476(9) 0.0176(2) Uani 1 1 d . . .
O5 O 1.02120(11) 0.71867(10) 0.78529(9) 0.0166(2) Uani 1 1 d . . .
O6 O 1.25355(11) 0.83802(10) 0.79060(10) 0.0180(2) Uani 1 1 d . . .
O7 O 0.28005(18) 0.65089(16) 0.24153(15) 0.0495(4) Uani 1 1 d . . .
O8 O 0.05259(15) 0.68817(13) 0.21347(13) 0.0373(3) Uani 1 1 d . . .
O9 O 0.21170(15) 0.80788(14) 0.18509(13) 0.0372(3) Uani 1 1 d . . .
O10 O 0.39726(13) 0.96368(13) 0.16573(12) 0.0315(3) Uani 1 1 d . . .
H10 H 0.3311 0.9199 0.1619 0.047 Uiso 1 1 calc R . .
N1 N 0.61521(16) 0.60506(15) 0.28564(13) 0.0309(3) Uani 1 1 d . . .
N2 N 1.29116(16) 1.36366(14) 1.01027(14) 0.0281(3) Uani 1 1 d . . .
N3 N 1.39459(16) 0.63380(15) 1.01387(14) 0.0291(3) Uani 1 1 d . . .
F1 F 0.17267(13) 0.93521(11) 0.41120(11) 0.0439(3) Uani 1 1 d . . .
F2 F 0.37503(12) 0.90361(13) 0.43660(11) 0.0447(3) Uani 1 1 d . . .
F3 F 0.23293(17) 0.79652(14) 0.46117(11) 0.0545(4) Uani 1 1 d . . .
C1 C 0.2454(2) 0.84847(18) 0.39526(17) 0.0310(4) Uani 1 1 d . . .
C2 C 0.64217(17) 0.81501(17) 0.56797(16) 0.0262(4) Uani 1 1 d . . .
H2A H 0.6371 0.8675 0.6449 0.039 Uiso 1 1 calc R . .
H2B H 0.5763 0.7380 0.5299 0.039 Uiso 1 1 calc R . .
H2C H 0.6216 0.8566 0.5192 0.039 Uiso 1 1 calc R . .
C3 C 0.78158(15) 0.78895(14) 0.58314(14) 0.0172(3) Uani 1 1 d . . .
C4 C 0.80987(16) 0.70409(14) 0.48461(13) 0.0182(3) Uani 1 1 d . . .
C5 C 0.93623(16) 0.66842(13) 0.48975(13) 0.0171(3) Uani 1 1 d . . .
C6 C 0.95310(19) 0.57299(16) 0.38206(15) 0.0261(4) Uani 1 1 d . . .
H6A H 0.9713 0.6109 0.3359 0.039 Uiso 1 1 calc R . .
H6B H 0.8699 0.5100 0.3349 0.039 Uiso 1 1 calc R . .
H6C H 1.0291 0.5355 0.4048 0.039 Uiso 1 1 calc R . .
C7 C 0.70195(17) 0.64846(16) 0.37401(14) 0.0229(3) Uani 1 1 d . . .
C8 C 1.18347(17) 1.14165(15) 1.07591(14) 0.0217(3) Uani 1 1 d . . .
H8A H 1.1038 1.1277 1.0950 0.033 Uiso 1 1 calc R . .
H8B H 1.2128 1.2295 1.1050 0.033 Uiso 1 1 calc R . .
H8C H 1.2570 1.1105 1.1130 0.033 Uiso 1 1 calc R . .
C9 C 1.14827(14) 1.07650(14) 0.94607(13) 0.0163(3) Uani 1 1 d . . .
C10 C 1.17680(15) 1.13666(14) 0.88405(14) 0.0172(3) Uani 1 1 d . . .
C11 C 1.14556(15) 1.08059(14) 0.76094(14) 0.0174(3) Uani 1 1 d . . .
C12 C 1.16937(18) 1.15513(16) 0.70353(16) 0.0250(3) Uani 1 1 d . . .
H12A H 1.1591 1.1007 0.6221 0.038 Uiso 1 1 calc R . .
H12B H 1.2613 1.2051 0.7458 0.038 Uiso 1 1 calc R . .
H12C H 1.1034 1.2086 0.7050 0.038 Uiso 1 1 calc R . .
C13 C 1.23845(16) 1.26314(15) 0.95152(15) 0.0212(3) Uani 1 1 d . . .
C14 C 1.04225(18) 0.61077(15) 0.89503(15) 0.0224(3) Uani 1 1 d . . .
H14A H 1.0448 0.6634 0.9747 0.034 Uiso 1 1 calc R . .
H14B H 1.0942 0.5471 0.8955 0.034 Uiso 1 1 calc R . .
H14C H 0.9481 0.5725 0.8429 0.034 Uiso 1 1 calc R . .
C15 C 1.10281(16) 0.68612(13) 0.85224(13) 0.0162(3) Uani 1 1 d . . .
C16 C 1.24553(16) 0.71874(14) 0.88757(13) 0.0170(3) Uani 1 1 d . . .
C17 C 1.31348(16) 0.79179(14) 0.85439(13) 0.0177(3) Uani 1 1 d . . .
C18 C 1.46532(17) 0.81837(18) 0.89709(17) 0.0273(4) Uani 1 1 d . . .
H18A H 1.4960 0.8589 0.8576 0.041 Uiso 1 1 calc R . .
H18B H 1.4980 0.7416 0.8796 0.041 Uiso 1 1 calc R . .
H18C H 1.5012 0.8720 0.9820 0.041 Uiso 1 1 calc R . .
C19 C 1.32751(17) 0.67189(15) 0.95867(15) 0.0211(3) Uani 1 1 d . . .
C20 C 0.51919(19) 0.9506(2) 0.23660(18) 0.0330(4) Uani 1 1 d . . .
H20A H 0.5959 1.0060 0.2455 0.050 Uiso 1 1 calc R . .
H20B H 0.5311 0.8660 0.1993 0.050 Uiso 1 1 calc R . .
H20C H 0.5148 0.9709 0.3139 0.050 Uiso 1 1 calc R . .
C21 C 0.4589(5) 0.4478(4) 0.3811(3) 0.0855(13) Uani 1 1 d . . .
H21 H 0.4313 0.4106 0.2981 0.103 Uiso 1 1 calc R . .
C22 C 0.5845(4) 0.4340(3) 0.4466(3) 0.0845(11) Uani 1 1 d . . .
H22 H 0.6408 0.3887 0.4081 0.101 Uiso 1 1 calc R . .
C23 C 0.3771(4) 0.5129(4) 0.4342(3) 0.0829(11) Uani 1 1 d . . .
H23 H 0.2938 0.5215 0.3887 0.099 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'
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'
Cr Cr 0.3209 0.6236 '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 Ag1 N2 133.07(6) . 1_444 ?
N1 Ag1 N3 121.92(6) . 1_454 ?
N2 Ag1 N3 100.27(6) 1_444 1_454 ?
N1 Ag1 O7 96.46(6) . . ?
N2 Ag1 O7 98.86(6) 1_444 . ?
N3 Ag1 O7 95.83(6) 1_454 . ?
O3 Cr1 O2 176.81(5) . . ?
O3 Cr1 O1 92.53(5) . . ?
O2 Cr1 O1 90.30(5) . . ?
O3 Cr1 O6 87.32(5) . . ?
O2 Cr1 O6 89.85(5) . . ?
O1 Cr1 O6 179.82(6) . . ?
O3 Cr1 O4 90.06(5) . . ?
O2 Cr1 O4 91.44(5) . . ?
O1 Cr1 O4 89.43(5) . . ?
O6 Cr1 O4 90.46(5) . . ?
O3 Cr1 O5 87.84(5) . . ?
O2 Cr1 O5 90.73(5) . . ?
O1 Cr1 O5 89.41(5) . . ?
O6 Cr1 O5 90.70(5) . . ?
O4 Cr1 O5 177.54(5) . . ?
O8 S1 O9 114.58(9) . . ?
O8 S1 O7 114.54(10) . . ?
O9 S1 O7 115.80(10) . . ?
O8 S1 C1 103.14(9) . . ?
O9 S1 C1 103.28(9) . . ?
O7 S1 C1 103.08(10) . . ?
C3 O1 Cr1 129.18(10) . . ?
C5 O2 Cr1 128.84(10) . . ?
C9 O3 Cr1 128.84(10) . . ?
C11 O4 Cr1 128.64(10) . . ?
C15 O5 Cr1 128.02(10) . . ?
C17 O6 Cr1 127.50(10) . . ?
S1 O7 Ag1 138.89(10) . . ?
C20 O10 H10 109.5 . . ?
C7 N1 Ag1 170.36(17) . . ?
C13 N2 Ag1 168.52(15) . 1_666 ?
C19 N3 Ag1 152.41(14) . 1_656 ?
F1 C1 F3 108.02(17) . . ?
F1 C1 F2 107.18(16) . . ?
F3 C1 F2 107.32(17) . . ?
F1 C1 S1 111.25(14) . . ?
F3 C1 S1 111.35(14) . . ?
F2 C1 S1 111.51(13) . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 123.03(14) . . ?
O1 C3 C2 117.18(14) . . ?
C4 C3 C2 119.79(14) . . ?
C5 C4 C3 124.57(14) . . ?
C5 C4 C7 117.91(15) . . ?
C3 C4 C7 117.49(15) . . ?
O2 C5 C4 123.57(14) . . ?
O2 C5 C6 116.09(15) . . ?
C4 C5 C6 120.33(14) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C4 179.3(2) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 C10 122.67(14) . . ?
O3 C9 C8 115.53(14) . . ?
C10 C9 C8 121.81(14) . . ?
C9 C10 C11 124.75(14) . . ?
C9 C10 C13 116.66(14) . . ?
C11 C10 C13 118.58(14) . . ?
O4 C11 C10 123.06(14) . . ?
O4 C11 C12 116.72(14) . . ?
C10 C11 C12 120.22(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C10 176.60(19) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O5 C15 C16 122.87(14) . . ?
O5 C15 C14 116.86(14) . . ?
C16 C15 C14 120.27(14) . . ?
C15 C16 C17 124.92(14) . . ?
C15 C16 C19 117.93(14) . . ?
C17 C16 C19 117.12(14) . . ?
O6 C17 C16 123.86(14) . . ?
O6 C17 C18 116.68(14) . . ?
C16 C17 C18 119.46(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 C16 178.50(18) . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 121.7(3) . . ?
C23 C21 H21 119.2 . . ?
C22 C21 H21 119.2 . . ?
C23 C22 C21 118.8(4) 2_666 . ?
C23 C22 H22 120.6 2_666 . ?
C21 C22 H22 120.6 . . ?
C21 C23 C22 119.5(4) . 2_666 ?
C21 C23 H23 120.2 . . ?
C22 C23 H23 120.2 2_666 . ?
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
Ag1 N1 2.1827(15) . ?
Ag1 N2 2.2261(15) 1_444 ?
Ag1 N3 2.2576(15) 1_454 ?
Ag1 O7 2.5302(15) . ?
Cr1 O3 1.9368(11) . ?
Cr1 O2 1.9451(11) . ?
Cr1 O1 1.9468(11) . ?
Cr1 O6 1.9476(11) . ?
Cr1 O4 1.9488(11) . ?
Cr1 O5 1.9503(11) . ?
S1 O8 1.4310(14) . ?
S1 O9 1.4349(14) . ?
S1 O7 1.4391(16) . ?
S1 C1 1.823(2) . ?
O1 C3 1.2579(18) . ?
O2 C5 1.2600(18) . ?
O3 C9 1.2645(18) . ?
O4 C11 1.2662(19) . ?
O5 C15 1.2635(19) . ?
O6 C17 1.2632(19) . ?
O10 C20 1.418(2) . ?
O10 H10 0.8400 . ?
N1 C7 1.140(2) . ?
N2 C13 1.144(2) . ?
N2 Ag1 2.2261(15) 1_666 ?
N3 C19 1.137(2) . ?
N3 Ag1 2.2576(15) 1_656 ?
F1 C1 1.326(2) . ?
F2 C1 1.335(2) . ?
F3 C1 1.332(2) . ?
C2 C3 1.494(2) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.423(2) . ?
C4 C5 1.415(2) . ?
C4 C7 1.424(2) . ?
C5 C6 1.496(2) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C8 C9 1.493(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.418(2) . ?
C10 C11 1.419(2) . ?
C10 C13 1.424(2) . ?
C11 C12 1.491(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 C15 1.497(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.418(2) . ?
C16 C17 1.419(2) . ?
C16 C19 1.424(2) . ?
C17 C18 1.499(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.358(6) . ?
C21 C22 1.420(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.364(5) 2_666 ?
C22 H22 0.9500 . ?
C23 C22 1.364(5) 2_666 ?
C23 H23 0.9500 . ?
