#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/72/4317244.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_4317244
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, C6 H6, B F4 '
_chemical_formula_sum            'C46 H38 Ag B Cu2 F4 N8 O4'
_chemical_formula_weight         1088.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 131.0430(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.0203(7)
_cell_length_b                   19.2974(7)
_cell_length_c                   14.3301(5)
_cell_measurement_reflns_used    4931
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.83
_cell_volume                     4384.1(3)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14782
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    1.476
_exptl_absorpt_correction_T_max  0.9167
_exptl_absorpt_correction_T_min  0.7568
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.516
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         5021
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0371
_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)+(0.0644P)²+4.0024P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                4160
_reflns_number_total             5021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1019235_si_001_07.cif
_cod_data_source_block           compound8
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_Hall     '-C 2yc '
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_database_code               4317244
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.1627(2) 0.55811(18) 0.3340(3) 0.0361(8) Uani 1 1 d . . .
H1 H 0.1384 0.5420 0.3655 0.043 Uiso 1 1 calc R . .
C2 C 0.1915(3) 0.51542(19) 0.2892(4) 0.0444(9) Uani 1 1 d . . .
H2 H 0.1896 0.4673 0.2857 0.053 Uiso 1 1 calc R . .
C3 C 0.2228(2) 0.55840(18) 0.2515(3) 0.0359(8) Uani 1 1 d . . .
H3 H 0.2467 0.5449 0.2181 0.043 Uiso 1 1 calc R . .
C4 C 0.21200(19) 0.62742(17) 0.2731(3) 0.0251(6) Uani 1 1 d . . .
C5 C 0.23543(17) 0.68865(16) 0.2499(3) 0.0221(6) Uani 1 1 d . . .
C6 C 0.23123(18) 0.75528(17) 0.2844(3) 0.0234(6) Uani 1 1 d . . .
C7 C 0.2554(2) 0.81888(18) 0.2659(3) 0.0290(7) Uani 1 1 d . . .
H7 H 0.2787 0.8247 0.2293 0.035 Uiso 1 1 calc R . .
C8 C 0.2379(2) 0.87028(19) 0.3124(3) 0.0360(8) Uani 1 1 d . . .
H8 H 0.2475 0.9175 0.3139 0.043 Uiso 1 1 calc R . .
C9 C 0.2027(2) 0.83812(18) 0.3571(3) 0.0306(7) Uani 1 1 d . . .
H9 H 0.1847 0.8615 0.3928 0.037 Uiso 1 1 calc R . .
C10 C 0.26474(18) 0.68221(16) 0.1797(3) 0.0217(6) Uani 1 1 d . . .
C11 C 0.34325(18) 0.70598(16) 0.2273(3) 0.0246(6) Uani 1 1 d . . .
H11 H 0.3787 0.7250 0.3064 0.030 Uiso 1 1 calc R . .
C12 C 0.21252(18) 0.65260(16) 0.0620(3) 0.0248(6) Uani 1 1 d . . .
H12 H 0.1600 0.6349 0.0275 0.030 Uiso 1 1 calc R . .
C13 C 0.24051(19) 0.65009(16) -0.0024(3) 0.0253(6) Uani 1 1 d . . .
H13 H 0.2065 0.6312 -0.0815 0.030 Uiso 1 1 calc R . .
C14 C 0.31915(19) 0.67575(16) 0.0516(3) 0.0258(6) Uani 1 1 d . . .
H14 H 0.3371 0.6741 0.0071 0.031 Uiso 1 1 calc R . .
C15 C 0.0227(2) 0.59467(18) 0.4758(3) 0.0350(8) Uani 1 1 d . . .
H15A H 0.0349 0.5521 0.4556 0.053 Uiso 1 1 calc R . .
H15B H -0.0365 0.5968 0.4329 0.053 Uiso 1 1 calc R . .
H15C H 0.0545 0.5966 0.5634 0.053 Uiso 1 1 calc R . .
C16 C 0.04612(19) 0.65441(18) 0.4377(3) 0.0284(7) Uani 1 1 d . . .
C17 C 0.02246(19) 0.72297(18) 0.4415(3) 0.0269(7) Uani 1 1 d . . .
C18 C 0.0474(2) 0.78278(18) 0.4158(3) 0.0278(7) Uani 1 1 d . . .
C19 C 0.0207(3) 0.85330(19) 0.4228(4) 0.0410(9) Uani 1 1 d . . .
H19A H 0.0640 0.8727 0.5035 0.062 Uiso 1 1 calc R . .
H19B H -0.0307 0.8495 0.4083 0.062 Uiso 1 1 calc R . .
H19C H 0.0118 0.8829 0.3613 0.062 Uiso 1 1 calc R . .
C20 C -0.02142(19) 0.73281(17) 0.4853(3) 0.0269(7) Uani 1 1 d . . .
N1 N 0.17497(17) 0.62534(14) 0.3256(3) 0.0274(6) Uani 1 1 d . . .
N2 N 0.19860(16) 0.76906(13) 0.3415(2) 0.0250(6) Uani 1 1 d . . .
N3 N 0.37091(15) 0.70311(13) 0.1658(2) 0.0235(5) Uani 1 1 d . . .
N4 N -0.05390(18) 0.74309(16) 0.5241(3) 0.0349(7) Uani 1 1 d . . .
O1 O 0.08640(15) 0.64133(12) 0.4027(2) 0.0313(5) Uani 1 1 d . . .
O2 O 0.09196(15) 0.78151(12) 0.3860(2) 0.0335(5) Uani 1 1 d . . .
Cu1 Cu 0.14012(2) 0.70396(2) 0.36674(4) 0.02508(13) Uani 1 1 d . . .
Ag1 Ag 0.5000 0.735494(19) 0.2500 0.03035(13) Uani 1 2 d S . .
B1 B 0.5000 0.9122(3) 0.2500 0.0359(12) Uani 1 2 d S . .
F1 F 0.44751(15) 0.87048(13) 0.2525(2) 0.0572(7) Uani 1 1 d . . .
F2 F 0.54887(16) 0.95252(12) 0.3559(2) 0.0551(6) Uani 1 1 d . . .
C22 C 0.438(3) 0.5245(11) 0.129(3) 0.278(14) Uani 1 1 d D . .
H22 H 0.3937 0.5193 0.0441 0.334 Uiso 1 1 calc R . .
C23 C 0.4195(18) 0.5285(9) 0.203(6) 0.32(2) Uani 1 1 d D . .
H23 H 0.3635 0.5317 0.1674 0.389 Uiso 1 1 calc R . .
C21 C 0.520(5) 0.5279(9) 0.173(6) 0.343(19) Uani 1 1 d D . .
H21 H 0.5313 0.5296 0.1208 0.411 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 0.0030 0.0020 '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'
B B 0.0010 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0170 0.0100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8970 1.1020 '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 111.1(3) . . ?
N1 C1 H1 124.4 . . ?
C2 C1 H1 124.4 . . ?
C3 C2 C1 106.7(3) . . ?
C3 C2 H2 126.6 . . ?
C1 C2 H2 126.6 . . ?
C2 C3 C4 107.1(3) . . ?
C2 C3 H3 126.4 . . ?
C4 C3 H3 126.4 . . ?
N1 C4 C5 124.1(3) . . ?
N1 C4 C3 108.5(3) . . ?
C5 C4 C3 127.4(3) . . ?
C6 C5 C4 125.2(3) . . ?
C6 C5 C10 117.7(3) . . ?
C4 C5 C10 117.1(3) . . ?
N2 C6 C5 123.4(3) . . ?
N2 C6 C7 108.6(3) . . ?
C5 C6 C7 127.9(3) . . ?
C8 C7 C6 107.0(3) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C7 C8 C9 106.9(3) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
N2 C9 C8 111.1(3) . . ?
N2 C9 H9 124.5 . . ?
C8 C9 H9 124.5 . . ?
C11 C10 C12 117.9(3) . . ?
C11 C10 C5 121.8(3) . . ?
C12 C10 C5 120.3(3) . . ?
N3 C11 C10 123.6(3) . . ?
N3 C11 H11 118.2 . . ?
C10 C11 H11 118.2 . . ?
C13 C12 C10 118.7(3) . . ?
C13 C12 H12 120.7 . . ?
C10 C12 H12 120.7 . . ?
C14 C13 C12 119.5(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.2 . . ?
N3 C14 C13 122.6(3) . . ?
N3 C14 H14 118.7 . . ?
C13 C14 H14 118.7 . . ?
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 122.9(3) . . ?
O1 C16 C15 117.4(3) . . ?
C17 C16 C15 119.7(3) . . ?
C18 C17 C16 123.3(3) . . ?
C18 C17 C20 117.6(3) . . ?
C16 C17 C20 118.8(3) . . ?
O2 C18 C17 124.0(3) . . ?
O2 C18 C19 115.7(3) . . ?
C17 C18 C19 120.3(3) . . ?
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 176.7(4) . . ?
C1 N1 C4 106.5(3) . . ?
C1 N1 Cu1 126.6(2) . . ?
C4 N1 Cu1 126.8(2) . . ?
C9 N2 C6 106.4(3) . . ?
C9 N2 Cu1 126.0(2) . . ?
C6 N2 Cu1 126.7(2) . . ?
C11 N3 C14 117.7(3) . . ?
C11 N3 Ag1 122.4(2) . . ?
C14 N3 Ag1 119.8(2) . . ?
C16 O1 Cu1 129.9(2) . . ?
C18 O2 Cu1 129.9(2) . . ?
O2 Cu1 N1 172.63(11) . . ?
O2 Cu1 O1 89.62(10) . . ?
N1 Cu1 O1 89.75(10) . . ?
O2 Cu1 N2 88.88(10) . . ?
N1 Cu1 N2 92.16(11) . . ?
O1 Cu1 N2 176.29(10) . . ?
N3 Ag1 N3 147.23(13) . 2_655 ?
F2 B1 F2 111.6(4) . 2_655 ?
F2 B1 F1 109.17(15) . . ?
F2 B1 F1 108.95(15) 2_655 . ?
F2 B1 F1 108.95(15) . 2_655 ?
F2 B1 F1 109.17(15) 2_655 2_655 ?
F1 B1 F1 108.9(4) . 2_655 ?
C23 C22 C21 123(3) . . ?
C23 C22 H22 118.5 . . ?
C21 C22 H22 118.5 . . ?
C21 C23 C22 122(3) 2_655 . ?
C21 C23 H23 119.2 2_655 . ?
C22 C23 H23 119.2 . . ?
C23 C21 C22 115(3) 2_655 . ?
C23 C21 H21 122.5 2_655 . ?
C22 C21 H21 122.5 . . ?
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 1.343(4) . ?
C1 C2 1.402(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.371(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.419(4) . ?
C3 H3 0.9300 . ?
C4 N1 1.393(4) . ?
C4 C5 1.402(4) . ?
C5 C6 1.401(4) . ?
C5 C10 1.489(4) . ?
C6 N2 1.396(4) . ?
C6 C7 1.418(4) . ?
C7 C8 1.372(5) . ?
C7 H7 0.9300 . ?
C8 C9 1.401(5) . ?
C8 H8 0.9300 . ?
C9 N2 1.344(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(4) . ?
C10 C12 1.395(4) . ?
C11 N3 1.339(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(4) . ?
C13 H13 0.9300 . ?
C14 N3 1.343(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.491(5) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 O1 1.261(4) . ?
C16 C17 1.427(5) . ?
C17 C18 1.413(5) . ?
C17 C20 1.428(4) . ?
C18 O2 1.260(4) . ?
C18 C19 1.500(5) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 N4 1.146(4) . ?
N1 Cu1 1.937(3) . ?
N2 Cu1 1.950(3) . ?
N3 Ag1 2.216(2) . ?
O1 Cu1 1.941(2) . ?
O2 Cu1 1.925(2) . ?
Ag1 N3 2.216(2) 2_655 ?
B1 F2 1.385(4) . ?
B1 F2 1.385(4) 2_655 ?
B1 F1 1.385(4) . ?
B1 F1 1.385(4) 2_655 ?
C22 C23 1.35(3) . ?
C22 C21 1.39(3) . ?
C22 H22 0.9300 . ?
C23 C21 1.35(3) 2_655 ?
C23 H23 0.9300 . ?
C21 C23 1.35(3) 2_655 ?
C21 H21 0.9300 . ?
