#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:39:36 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179758 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/54/7005412.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_7005412
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            'C12 H12 Ag Cu N3 O7'
_chemical_formula_weight         481.66
_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                91.187(1)
_cell_angle_beta                 97.692(1)
_cell_angle_gamma                117.238(1)
_cell_formula_units_Z            2
_cell_length_a                   7.7735(2)
_cell_length_b                   8.4210(2)
_cell_length_c                   13.4553(4)
_cell_measurement_reflns_used    6217
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.089
_cell_measurement_theta_min      2.819
_cell_volume                     772.71(4)
_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 0.882
_diffrn_measured_fraction_theta_max 0.882
_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     0.6751
_diffrn_reflns_av_R_equivalents  0.0131
_diffrn_reflns_av_sigmaI/netI    0.0199
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9381
_diffrn_reflns_theta_full        30.88
_diffrn_reflns_theta_max         30.88
_diffrn_reflns_theta_min         3.39
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.685
_exptl_absorpt_correction_T_max  0.8675
_exptl_absorpt_correction_T_min  0.4985
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            aqua
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             474
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         5002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0216
_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)+(0.0338P)²+0.2267P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                4564
_reflns_number_total             5002
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702074k.txt
_cod_data_source_block           compound_5_bath148
_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               7005412
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 0.430933(17) 0.404463(15) 0.184302(8) 0.02552(4) Uani 1 1 d . . .
Cu1 Cu 0.60223(2) 0.06009(2) 0.331557(11) 0.01462(4) Uani 1 1 d . . .
O1 O 0.79450(14) -0.00568(13) 0.29581(7) 0.01817(17) Uani 1 1 d . . .
O2 O 0.40378(14) -0.10335(14) 0.22460(7) 0.01964(18) Uani 1 1 d . . .
O3 O 0.78331(14) 0.18379(13) 0.45440(7) 0.01783(17) Uani 1 1 d . . .
O4 O 0.39796(14) 0.10172(13) 0.37657(7) 0.01778(17) Uani 1 1 d . . .
O5 O 0.67110(18) 0.29547(18) 0.24275(10) 0.0339(3) Uani 1 1 d . . .
O6 O 0.93869(18) 0.34088(18) 0.18698(10) 0.0331(3) Uani 1 1 d . . .
O7 O 0.80572(18) 0.51470(15) 0.15274(9) 0.0294(2) Uani 1 1 d . . .
N1 N 0.64976(19) -0.2675(2) -0.03695(10) 0.0271(3) Uani 1 1 d . . .
N2 N 0.57405(19) 0.45739(18) 0.68360(9) 0.0234(2) Uani 1 1 d . . .
N3 N 0.80926(18) 0.38395(16) 0.19294(9) 0.0213(2) Uani 1 1 d . . .
C1 C 0.9834(2) -0.0479(2) 0.18445(11) 0.0222(3) Uani 1 1 d . . .
H1A H 1.0830 -0.0012 0.2452 0.033 Uiso 1 1 calc R . .
H1B H 1.0265 0.0343 0.1320 0.033 Uiso 1 1 calc R . .
H1C H 0.9646 -0.1662 0.1604 0.033 Uiso 1 1 calc R . .
C2 C 0.79382(18) -0.06383(17) 0.20857(9) 0.0159(2) Uani 1 1 d . . .
C3 C 0.62275(19) -0.14365(17) 0.13327(9) 0.0167(2) Uani 1 1 d . . .
C4 C 0.43398(19) -0.16689(17) 0.14714(9) 0.0170(2) Uani 1 1 d . . .
C5 C 0.2602(2) -0.2692(2) 0.06654(11) 0.0259(3) Uani 1 1 d . . .
H5A H 0.1405 -0.3213 0.0969 0.039 Uiso 1 1 calc R . .
H5B H 0.2749 -0.3654 0.0327 0.039 Uiso 1 1 calc R . .
H5C H 0.2515 -0.1879 0.0174 0.039 Uiso 1 1 calc R . .
C6 C 0.6391(2) -0.21161(19) 0.04005(10) 0.0199(2) Uani 1 1 d . . .
C7 C 0.9235(2) 0.3527(2) 0.61275(10) 0.0244(3) Uani 1 1 d . . .
H7A H 1.0298 0.3253 0.6025 0.037 Uiso 1 1 calc R . .
H7B H 0.8771 0.3077 0.6757 0.037 Uiso 1 1 calc R . .
H7C H 0.9717 0.4828 0.6165 0.037 Uiso 1 1 calc R . .
C8 C 0.75764(18) 0.26425(17) 0.52635(9) 0.0163(2) Uani 1 1 d . . .
C9 C 0.58091(19) 0.27513(17) 0.52990(9) 0.0159(2) Uani 1 1 d . . .
C10 C 0.40866(18) 0.19141(17) 0.45532(9) 0.0153(2) Uani 1 1 d . . .
C11 C 0.2286(2) 0.20438(19) 0.47205(10) 0.0199(2) Uani 1 1 d . . .
H11A H 0.1347 0.1656 0.4092 0.030 Uiso 1 1 calc R . .
H11B H 0.2643 0.3289 0.4937 0.030 Uiso 1 1 calc R . .
H11C H 0.1689 0.1272 0.5242 0.030 Uiso 1 1 calc R . .
C12 C 0.5756(2) 0.37451(18) 0.61495(10) 0.0180(2) Uani 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'
O O 0.0106 0.0060 '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
N2 Ag1 N1 161.76(5) 2_666 2_655 ?
N2 Ag1 O5 102.95(5) 2_666 . ?
N1 Ag1 O5 94.40(5) 2_655 . ?
O1 Cu1 O2 92.19(4) . . ?
O1 Cu1 O3 87.46(4) . . ?
O2 Cu1 O3 168.70(5) . . ?
O1 Cu1 O4 173.23(4) . . ?
O2 Cu1 O4 87.10(4) . . ?
O3 Cu1 O4 91.91(4) . . ?
O1 Cu1 O5 98.92(5) . . ?
O2 Cu1 O5 92.89(5) . . ?
O3 Cu1 O5 98.33(5) . . ?
O4 Cu1 O5 87.85(5) . . ?
C2 O1 Cu1 124.56(9) . . ?
C4 O2 Cu1 126.01(9) . . ?
C8 O3 Cu1 127.95(9) . . ?
C10 O4 Cu1 128.18(9) . . ?
N3 O5 Cu1 133.58(10) . . ?
N3 O5 Ag1 101.59(9) . . ?
Cu1 O5 Ag1 123.48(5) . . ?
C6 N1 Ag1 161.43(12) . 2_655 ?
C12 N2 Ag1 176.19(12) . 2_666 ?
O6 N3 O7 122.65(13) . . ?
O6 N3 O5 120.51(13) . . ?
O7 N3 O5 116.84(13) . . ?
O1 C2 C3 123.33(12) . . ?
O1 C2 C1 117.41(11) . . ?
C3 C2 C1 119.26(11) . . ?
C6 C3 C4 117.59(11) . . ?
C6 C3 C2 117.82(11) . . ?
C4 C3 C2 124.53(11) . . ?
O2 C4 C3 123.25(11) . . ?
O2 C4 C5 116.80(12) . . ?
C3 C4 C5 119.95(11) . . ?
N1 C6 C3 178.95(15) . . ?
O3 C8 C9 123.64(11) . . ?
O3 C8 C7 117.56(12) . . ?
C9 C8 C7 118.80(11) . . ?
C12 C9 C8 117.16(12) . . ?
C12 C9 C10 117.90(12) . . ?
C8 C9 C10 124.93(11) . . ?
O4 C10 C9 123.18(12) . . ?
O4 C10 C11 117.61(11) . . ?
C9 C10 C11 119.18(11) . . ?
N2 C12 C9 178.88(16) . . ?
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 2.1185(12) 2_666 ?
Ag1 N1 2.1366(12) 2_655 ?
Ag1 O5 2.4802(13) . ?
Cu1 O1 1.9264(10) . ?
Cu1 O2 1.9301(9) . ?
Cu1 O3 1.9396(9) . ?
Cu1 O4 1.9415(9) . ?
Cu1 O5 2.2229(12) . ?
O1 C2 1.2609(14) . ?
O2 C4 1.2590(15) . ?
O3 C8 1.2588(14) . ?
O4 C10 1.2593(14) . ?
O5 N3 1.2801(17) . ?
O6 N3 1.2267(18) . ?
O7 N3 1.2466(17) . ?
N1 C6 1.1576(17) . ?
N1 Ag1 2.1366(12) 2_655 ?
N2 C12 1.1508(17) . ?
N2 Ag1 2.1185(12) 2_666 ?
C1 C2 1.4975(18) . ?
C2 C3 1.4282(17) . ?
C3 C6 1.4129(18) . ?
C3 C4 1.4277(18) . ?
C4 C5 1.4992(18) . ?
C7 C8 1.5006(18) . ?
C8 C9 1.4250(18) . ?
C9 C12 1.4200(19) . ?
C9 C10 1.4296(18) . ?
C10 C11 1.4986(18) . ?
