#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005415.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_7005415
loop_
_publ_author_name
'Burrows, Andrew D.'
'Cassar, Kevin'
'Mahon, Mary F.'
'Warren, John E.'
_publ_section_title
;
 The stepwise formation of mixed-metal coordination networks using
 complexes of 3-cyanoacetylacetonate.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2499
_journal_page_last               2509
_journal_paper_doi               10.1039/b702074k
_journal_year                    2007
_chemical_formula_sum            'C26 H30 Ag Fe2 N5 O13'
_chemical_formula_weight         840.12
_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                99.941(1)
_cell_angle_beta                 93.406(1)
_cell_angle_gamma                96.678(1)
_cell_formula_units_Z            2
_cell_length_a                   11.1107(5)
_cell_length_b                   11.3532(5)
_cell_length_c                   13.0922(6)
_cell_measurement_reflns_used    3341
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.11
_cell_measurement_theta_min      3.77
_cell_volume                     1610.30(13)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEXII diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_radiation_monochromator  'Silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 16.2 SMX'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.8460
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0478
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12013
_diffrn_reflns_theta_full        33.07
_diffrn_reflns_theta_max         33.07
_diffrn_reflns_theta_min         4.21
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.562
_exptl_absorpt_correction_T_max  0.9401
_exptl_absorpt_correction_T_min  0.9121
_exptl_crystal_colour            dark-orange
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6591
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0427
_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)+(0.0514P)²+0.7435P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                5503
_reflns_number_total             6591
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702074k.txt
_cod_data_source_block           compound_8_bath175
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005415
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 0.95868(3) 0.80047(3) 0.29235(2) 0.02676(10) Uani 1 1 d . . .
Fe1 Fe 1.71490(4) 1.32946(4) 0.20873(4) 0.01842(13) Uani 1 1 d . . .
O1 O 1.7437(2) 1.4507(2) 0.11508(18) 0.0212(5) Uani 1 1 d . . .
N1 N 1.9230(3) 1.3327(3) -0.2001(3) 0.0345(8) Uani 1 1 d . . .
C1 C 1.8205(4) 1.5621(3) -0.0078(3) 0.0257(8) Uani 1 1 d . . .
H1A H 1.7474 1.5757 -0.0475 0.039 Uiso 1 1 calc R . .
H1B H 1.8878 1.5577 -0.0529 0.039 Uiso 1 1 calc R . .
H1C H 1.8421 1.6287 0.0512 0.039 Uiso 1 1 calc R . .
Fe2 Fe 1.45821(4) 1.38175(4) 0.25984(4) 0.01805(13) Uani 1 1 d . . .
O2 O 1.7675(2) 1.2129(2) 0.0941(2) 0.0243(6) Uani 1 1 d . . .
N2 N 2.0644(3) 1.2348(3) 0.5408(2) 0.0278(7) Uani 1 1 d . . .
C2 C 1.7964(3) 1.4460(3) 0.0316(3) 0.0193(7) Uani 1 1 d . . .
O3 O 1.8853(2) 1.3974(2) 0.2712(2) 0.0254(6) Uani 1 1 d . . .
N3 N 1.3983(4) 1.9002(3) 0.2819(3) 0.0524(11) Uani 1 1 d . . .
C3 C 1.8278(3) 1.3371(3) -0.0253(3) 0.0198(7) Uani 1 1 d . . .
O4 O 1.7335(2) 1.1997(2) 0.29427(19) 0.0228(6) Uani 1 1 d . . .
N4 N 1.0924(3) 0.9829(3) 0.3330(3) 0.0307(8) Uani 1 1 d . . .
C4 C 1.8071(3) 1.2232(3) 0.0078(3) 0.0213(8) Uani 1 1 d . . .
O5 O 1.4602(2) 1.4971(2) 0.16018(19) 0.0212(5) Uani 1 1 d . . .
N5 N 0.7879(3) 0.8688(3) 0.1415(3) 0.0339(8) Uani 1 1 d . . .
C5 C 1.8310(4) 1.1102(3) -0.0617(3) 0.0329(10) Uani 1 1 d . . .
H5A H 1.8119 1.0411 -0.0272 0.049 Uiso 1 1 calc R . .
H5B H 1.9168 1.1171 -0.0762 0.049 Uiso 1 1 calc R . .
H5C H 1.7799 1.0986 -0.1272 0.049 Uiso 1 1 calc R . .
O6 O 1.3904(2) 1.5096(2) 0.3570(2) 0.0246(6) Uani 1 1 d . . .
C6 C 1.8806(3) 1.3380(3) -0.1219(3) 0.0244(8) Uani 1 1 d . . .
O7 O 1.2921(2) 1.3054(2) 0.19774(19) 0.0210(5) Uani 1 1 d . . .
C7 C 2.0715(3) 1.4515(3) 0.3734(3) 0.0253(8) Uani 1 1 d . . .
H7A H 2.0769 1.5173 0.3336 0.038 Uiso 1 1 calc R . .
H7B H 2.1394 1.4047 0.3596 0.038 Uiso 1 1 calc R . .
H7C H 2.0751 1.4850 0.4478 0.038 Uiso 1 1 calc R . .
O8 O 1.4304(2) 1.2792(2) 0.36986(19) 0.0233(6) Uani 1 1 d . . .
C8 C 1.9534(3) 1.3708(3) 0.3412(3) 0.0196(7) Uani 1 1 d . . .
O9 O 1.6325(2) 1.4373(2) 0.30797(18) 0.0199(5) Uani 1 1 d . . .
C9 C 1.9238(3) 1.2677(3) 0.3884(3) 0.0189(7) Uani 1 1 d . . .
O10 O 1.5431(2) 1.2658(2) 0.17152(18) 0.0203(5) Uani 1 1 d . . .
C10 C 1.8163(3) 1.1836(3) 0.3583(3) 0.0193(7) Uani 1 1 d . . .
O11 O 0.7625(3) 0.8098(3) 0.2128(2) 0.0464(8) Uani 1 1 d . . .
C11 C 1.7982(4) 1.0706(3) 0.4027(3) 0.0266(8) Uani 1 1 d . . .
H11A H 1.7148 1.0309 0.3837 0.040 Uiso 1 1 calc R . .
H11B H 1.8126 1.0905 0.4787 0.040 Uiso 1 1 calc R . .
H11C H 1.8555 1.0161 0.3749 0.040 Uiso 1 1 calc R . .
O12 O 0.8961(3) 0.9038(4) 0.1348(3) 0.0687(12) Uani 1 1 d . . .
C12 C 2.0034(3) 1.2492(3) 0.4716(3) 0.0224(8) Uani 1 1 d . . .
O13 O 0.7103(3) 0.8890(3) 0.0792(3) 0.0618(11) Uani 1 1 d . . .
C13 C 1.4913(3) 1.6740(3) 0.0885(3) 0.0252(8) Uani 1 1 d . . .
H13A H 1.5770 1.7083 0.1023 0.038 Uiso 1 1 calc R . .
H13B H 1.4411 1.7389 0.0849 0.038 Uiso 1 1 calc R . .
H13C H 1.4801 1.6172 0.0222 0.038 Uiso 1 1 calc R . .
C14 C 1.4542(3) 1.6094(3) 0.1741(3) 0.0196(7) Uani 1 1 d . . .
C15 C 1.4145(3) 1.6733(3) 0.2668(3) 0.0227(8) Uani 1 1 d . . .
C16 C 1.3793(3) 1.6184(3) 0.3508(3) 0.0237(8) Uani 1 1 d . . .
C17 C 1.3246(4) 1.6888(4) 0.4406(3) 0.0329(9) Uani 1 1 d . . .
H17A H 1.2431 1.7040 0.4178 0.049 Uiso 1 1 calc R . .
H17B H 1.3761 1.7658 0.4655 0.049 Uiso 1 1 calc R . .
H17C H 1.3189 1.6424 0.4971 0.049 Uiso 1 1 calc R . .
C18 C 1.4052(4) 1.7985(4) 0.2737(3) 0.0341(10) Uani 1 1 d . . .
C19 C 1.1043(3) 1.1843(3) 0.1473(3) 0.0233(8) Uani 1 1 d . . .
H19A H 1.0579 1.2531 0.1515 0.035 Uiso 1 1 calc R . .
H19B H 1.0554 1.1168 0.1690 0.035 Uiso 1 1 calc R . .
H19C H 1.1245 1.1600 0.0755 0.035 Uiso 1 1 calc R . .
C20 C 1.2192(3) 1.2196(3) 0.2176(3) 0.0175(7) Uani 1 1 d . . .
C21 C 1.2418(3) 1.1621(3) 0.3041(3) 0.0199(7) Uani 1 1 d . . .
C22 C 1.3462(3) 1.1978(3) 0.3775(3) 0.0211(8) Uani 1 1 d . . .
C23 C 1.3554(4) 1.1371(3) 0.4701(3) 0.0287(9) Uani 1 1 d . . .
H23A H 1.3665 1.0525 0.4471 0.043 Uiso 1 1 calc R . .
H23B H 1.2807 1.1412 0.5060 0.043 Uiso 1 1 calc R . .
H23C H 1.4250 1.1778 0.5176 0.043 Uiso 1 1 calc R . .
C24 C 1.1581(3) 1.0630(3) 0.3195(3) 0.0218(8) Uani 1 1 d . . .
C25 C 1.6831(4) 1.5555(3) 0.3602(3) 0.0315(9) Uani 1 1 d . . .
H25A H 1.7703 1.5567 0.3780 0.047 Uiso 1 1 calc R . .
H25B H 1.6424 1.5771 0.4239 0.047 Uiso 1 1 calc R . .
H25C H 1.6713 1.6137 0.3144 0.047 Uiso 1 1 calc R . .
C26 C 1.4986(4) 1.1412(3) 0.1287(3) 0.0300(9) Uani 1 1 d . . .
H26A H 1.4694 1.1003 0.1843 0.045 Uiso 1 1 calc R . .
H26B H 1.5646 1.1013 0.0972 0.045 Uiso 1 1 calc R . .
H26C H 1.4318 1.1376 0.0755 0.045 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'
Fe Fe 0.3463 0.8444 '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
N2 Ag1 N1 112.31(12) 2_876 2_875 ?
N2 Ag1 N4 98.90(11) 2_876 . ?
N1 Ag1 N4 102.92(12) 2_875 . ?
N2 Ag1 O11 108.00(11) 2_876 . ?
N1 Ag1 O11 116.55(12) 2_875 . ?
N4 Ag1 O11 116.86(11) . . ?
O10 Fe1 O9 77.91(10) . . ?
O10 Fe1 O2 91.81(10) . . ?
O9 Fe1 O2 169.25(11) . . ?
O10 Fe1 O1 102.37(10) . . ?
O9 Fe1 O1 93.50(10) . . ?
O2 Fe1 O1 85.57(10) . . ?
O10 Fe1 O4 90.54(10) . . ?
O9 Fe1 O4 98.48(10) . . ?
O2 Fe1 O4 84.61(10) . . ?
O1 Fe1 O4 164.01(10) . . ?
O10 Fe1 O3 170.79(10) . . ?
O9 Fe1 O3 95.19(10) . . ?
O2 Fe1 O3 95.36(11) . . ?
O1 Fe1 O3 83.98(10) . . ?
O4 Fe1 O3 84.41(10) . . ?
C2 O1 Fe1 131.2(2) . . ?
C6 N1 Ag1 134.1(3) . 2_875 ?
O10 Fe2 O9 77.26(10) . . ?
O10 Fe2 O5 94.30(10) . . ?
O9 Fe2 O5 91.45(10) . . ?
O10 Fe2 O6 173.41(10) . . ?
O9 Fe2 O6 96.15(10) . . ?
O5 Fe2 O6 85.51(10) . . ?
O10 Fe2 O7 94.18(10) . . ?
O9 Fe2 O7 171.42(10) . . ?
O5 Fe2 O7 89.79(10) . . ?
O6 Fe2 O7 92.42(10) . . ?
O10 Fe2 O8 95.08(10) . . ?
O9 Fe2 O8 94.61(10) . . ?
O5 Fe2 O8 169.76(10) . . ?
O6 Fe2 O8 85.64(10) . . ?
O7 Fe2 O8 85.44(10) . . ?
C4 O2 Fe1 133.2(2) . . ?
C12 N2 Ag1 137.4(3) . 2_876 ?
O1 C2 C3 122.9(3) . . ?
O1 C2 C1 116.4(3) . . ?
C3 C2 C1 120.7(3) . . ?
C8 O3 Fe1 132.9(2) . . ?
C2 C3 C6 119.6(3) . . ?
C2 C3 C4 123.6(3) . . ?
C6 C3 C4 116.8(3) . . ?
C10 O4 Fe1 133.1(2) . . ?
C24 N4 Ag1 158.4(3) . . ?
O2 C4 C3 122.3(3) . . ?
O2 C4 C5 117.4(3) . . ?
C3 C4 C5 120.3(3) . . ?
C14 O5 Fe2 131.5(2) . . ?
O13 N5 O12 119.9(4) . . ?
O13 N5 O11 122.4(4) . . ?
O12 N5 O11 117.6(3) . . ?
C16 O6 Fe2 130.8(2) . . ?
N1 C6 C3 176.7(4) . . ?
C20 O7 Fe2 132.9(2) . . ?
C22 O8 Fe2 131.5(2) . . ?
O3 C8 C9 122.8(3) . . ?
O3 C8 C7 117.0(3) . . ?
C9 C8 C7 120.2(3) . . ?
C25 O9 Fe1 125.3(2) . . ?
C25 O9 Fe2 126.6(2) . . ?
Fe1 O9 Fe2 101.46(10) . . ?
C12 C9 C8 118.6(3) . . ?
C12 C9 C10 118.0(3) . . ?
C8 C9 C10 123.4(3) . . ?
C26 O10 Fe1 124.7(2) . . ?
C26 O10 Fe2 127.1(2) . . ?
Fe1 O10 Fe2 102.87(11) . . ?
O4 C10 C9 122.7(3) . . ?
O4 C10 C11 117.0(3) . . ?
C9 C10 C11 120.3(3) . . ?
N5 O11 Ag1 102.0(2) . . ?
N2 C12 C9 177.7(4) . . ?
O5 C14 C15 122.4(3) . . ?
O5 C14 C13 117.1(3) . . ?
C15 C14 C13 120.5(3) . . ?
C16 C15 C14 123.5(3) . . ?
C16 C15 C18 118.0(3) . . ?
C14 C15 C18 118.5(3) . . ?
O6 C16 C15 124.0(3) . . ?
O6 C16 C17 115.8(3) . . ?
C15 C16 C17 120.3(3) . . ?
N3 C18 C15 178.3(5) . . ?
O7 C20 C21 122.3(3) . . ?
O7 C20 C19 116.3(3) . . ?
C21 C20 C19 121.3(3) . . ?
C24 C21 C20 119.3(3) . . ?
C24 C21 C22 117.1(3) . . ?
C20 C21 C22 123.5(3) . . ?
O8 C22 C21 123.7(3) . . ?
O8 C22 C23 117.5(3) . . ?
C21 C22 C23 118.7(3) . . ?
N4 C24 C21 178.8(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
Ag1 N2 2.312(3) 2_876 ?
Ag1 N1 2.344(4) 2_875 ?
Ag1 N4 2.364(3) . ?
Ag1 O11 2.381(3) . ?
Fe1 O10 1.962(2) . ?
Fe1 O9 1.969(2) . ?
Fe1 O2 1.986(2) . ?
Fe1 O1 2.007(2) . ?
Fe1 O4 2.020(2) . ?
Fe1 O3 2.027(3) . ?
O1 C2 1.266(4) . ?
N1 C6 1.148(5) . ?
N1 Ag1 2.344(4) 2_875 ?
C1 C2 1.497(5) . ?
Fe2 O10 1.963(2) . ?
Fe2 O9 1.995(2) . ?
Fe2 O5 2.001(2) . ?
Fe2 O6 2.006(3) . ?
Fe2 O7 2.006(2) . ?
Fe2 O8 2.018(2) . ?
O2 C4 1.257(4) . ?
N2 C12 1.144(5) . ?
N2 Ag1 2.312(3) 2_876 ?
C2 C3 1.420(5) . ?
O3 C8 1.253(4) . ?
N3 C18 1.152(5) . ?
C3 C6 1.427(5) . ?
C3 C4 1.431(5) . ?
O4 C10 1.257(4) . ?
N4 C24 1.143(5) . ?
C4 C5 1.500(5) . ?
O5 C14 1.267(4) . ?
N5 O13 1.220(4) . ?
N5 O12 1.235(5) . ?
N5 O11 1.266(4) . ?
O6 C16 1.272(4) . ?
O7 C20 1.266(4) . ?
C7 C8 1.503(5) . ?
O8 C22 1.258(4) . ?
C8 C9 1.430(5) . ?
O9 C25 1.431(4) . ?
C9 C12 1.422(5) . ?
C9 C10 1.430(5) . ?
O10 C26 1.446(4) . ?
C10 C11 1.495(5) . ?
C13 C14 1.494(5) . ?
C14 C15 1.425(5) . ?
C15 C16 1.408(5) . ?
C15 C18 1.425(5) . ?
C16 C17 1.505(5) . ?
C19 C20 1.501(5) . ?
C20 C21 1.425(5) . ?
C21 C24 1.424(5) . ?
C21 C22 1.434(5) . ?
C22 C23 1.497(5) . ?
