#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/12/7011293.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_7011293
loop_
_publ_author_name
'Lorenzo Tei'
'Alexander J. Blake'
'Paul A. Cooke'
'Claudia Caltagirone'
'Francesco Demartin'
'Vito Lippolis'
'Francesca Morale'
'Claire Wilson'
'Martin Schröder'
_publ_section_title
;
 Nitrile functionalised pendant-arm derivatives of aza- and mixed donor
 macrocyclic ligands as new building blocks for inorganic crystal
 engineering
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1662
_journal_page_last               1670
_journal_paper_doi               10.1039/b110134j
_journal_year                    2002
_chemical_formula_sum            'C26 H44 Ag2 F12 N10 P2'
_chemical_formula_weight         1002.39
_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                101.80(5)
_cell_angle_beta                 101.96(5)
_cell_angle_gamma                97.02(5)
_cell_formula_units_Z            1
_cell_length_a                   8.003(4)
_cell_length_b                   10.756(6)
_cell_length_c                   11.083(7)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     900.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Stoe stadi-4'
_diffrn_measurement_method       omega/theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0125
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3463
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.479
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             502
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0460P)²+2.7100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0955
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                3237
_reflns_number_total             3463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b110134j.txt
_cod_data_source_block           ag2n3c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011293
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
Ag Ag 0.09134(4) 0.33007(3) 0.40739(3) 0.03299(12) Uani 1 1 d U . .
N1 N 0.3548(4) 0.4054(3) 0.3404(3) 0.0315(7) Uani 1 1 d U . .
C2 C 0.2754(5) 0.4493(4) 0.2275(4) 0.0380(9) Uani 1 1 d U . .
H2A H 0.3674 0.4801 0.1891 0.046 Uiso 1 1 calc R . .
H2B H 0.2186 0.5222 0.2545 0.046 Uiso 1 1 calc R . .
C3 C 0.1428(5) 0.3451(4) 0.1271(4) 0.0371(9) Uani 1 1 d U . .
H3A H 0.0926 0.3831 0.0577 0.045 Uiso 1 1 calc R . .
H3B H 0.2030 0.2774 0.0922 0.045 Uiso 1 1 calc R . .
N4 N 0.0006(4) 0.2855(3) 0.1742(3) 0.0332(7) Uani 1 1 d U . .
C5 C -0.0233(6) 0.1432(4) 0.1443(4) 0.0394(9) Uani 1 1 d U . .
H5A H -0.0622 0.1110 0.0519 0.047 Uiso 1 1 calc R . .
H5B H -0.1161 0.1112 0.1813 0.047 Uiso 1 1 calc R . .
C6 C 0.1356(6) 0.0869(4) 0.1906(4) 0.0365(9) Uani 1 1 d U . .
H6A H 0.1040 -0.0072 0.1713 0.044 Uiso 1 1 calc R . .
H6B H 0.2233 0.1078 0.1445 0.044 Uiso 1 1 calc R . .
N7 N 0.2114(4) 0.1355(3) 0.3283(3) 0.0292(6) Uani 1 1 d U . .
C8 C 0.4005(5) 0.1807(4) 0.3607(4) 0.0340(8) Uani 1 1 d U . .
H8A H 0.4570 0.1105 0.3258 0.041 Uiso 1 1 calc R . .
H8B H 0.4434 0.2029 0.4532 0.041 Uiso 1 1 calc R . .
C9 C 0.4505(5) 0.2988(4) 0.3092(4) 0.0353(8) Uani 1 1 d U . .
H9A H 0.5749 0.3312 0.3434 0.042 Uiso 1 1 calc R . .
H9B H 0.4302 0.2714 0.2167 0.042 Uiso 1 1 calc R . .
C11 C 0.4620(5) 0.5173(4) 0.4377(4) 0.0351(8) Uani 1 1 d U . .
H11A H 0.3909 0.5840 0.4543 0.042 Uiso 1 1 calc R . .
H11B H 0.5569 0.5534 0.4049 0.042 Uiso 1 1 calc R . .
C41 C -0.1665(6) 0.3195(5) 0.1179(4) 0.0442(10) Uani 1 1 d U . .
H41A H -0.2587 0.2723 0.1453 0.053 Uiso 1 1 calc R . .
H41B H -0.1897 0.2907 0.0253 0.053 Uiso 1 1 calc R . .
C42 C -0.1748(6) 0.4617(5) 0.1521(4) 0.0444(10) Uani 1 1 d U . .
H42A H -0.0868 0.5091 0.1209 0.053 Uiso 1 1 calc R . .
H42B H -0.2886 0.4756 0.1092 0.053 Uiso 1 1 calc R . .
C43 C -0.1468(6) 0.5131(4) 0.2885(4) 0.0408(9) Uani 1 1 d U . .
N44 N -0.1242(5) 0.5481(4) 0.3943(4) 0.0493(9) Uani 1 1 d U . .
C71 C 0.1632(5) 0.0439(4) 0.4017(4) 0.0316(8) Uani 1 1 d U . .
H71A H 0.0365 0.0207 0.3803 0.038 Uiso 1 1 calc R . .
H71B H 0.2001 0.0871 0.4921 0.038 Uiso 1 1 calc R . .
C72 C 0.2408(7) -0.0820(4) 0.3806(5) 0.0460(10) Uani 1 1 d U . .
H72A H 0.1963 -0.1307 0.2923 0.055 Uiso 1 1 calc R . .
H72B H 0.3673 -0.0604 0.3968 0.055 Uiso 1 1 calc R . .
C73 C 0.1955(6) -0.1605(4) 0.4650(5) 0.0417(10) Uani 1 1 d U . .
N74 N 0.1624(6) -0.2178(4) 0.5345(5) 0.0550(11) Uani 1 1 d U . .
P P 0.37721(15) 0.19284(11) 0.82915(11) 0.0417(3) Uani 1 1 d DU . .
F1 F 0.1849(4) 0.2199(4) 0.8100(4) 0.1087(15) Uani 1 1 d DU . .
F2 F 0.3107(5) 0.0579(3) 0.7300(3) 0.0812(11) Uani 1 1 d DU . .
F3 F 0.3478(7) 0.1290(4) 0.9396(4) 0.1133(17) Uani 1 1 d DU . .
F4 F 0.3991(7) 0.2567(4) 0.7181(4) 0.1226(18) Uani 1 1 d DU . .
F5 F 0.4395(5) 0.3269(3) 0.9277(3) 0.0880(12) Uani 1 1 d DU . .
F6 F 0.5657(4) 0.1647(5) 0.8480(4) 0.1138(18) Uani 1 1 d DU . .
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'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N44 Ag N4 153.55(14) 2_566 . ?
N44 Ag N1 105.16(15) 2_566 . ?
N4 Ag N1 75.10(12) . . ?
N44 Ag N7 131.46(13) 2_566 . ?
N4 Ag N7 74.52(12) . . ?
N1 Ag N7 73.13(11) . . ?
N44 Ag N74 80.61(17) 2_566 2_556 ?
N4 Ag N74 103.16(15) . 2_556 ?
N1 Ag N74 170.56(13) . 2_556 ?
N7 Ag N74 97.44(13) . 2_556 ?
C2 N1 C11 109.1(3) . . ?
C2 N1 C9 112.5(3) . . ?
C11 N1 C9 113.2(3) . . ?
C2 N1 Ag 100.1(2) . . ?
C11 N1 Ag 110.0(2) . . ?
C9 N1 Ag 111.1(2) . . ?
N1 C2 C3 113.9(3) . . ?
N4 C3 C2 114.5(3) . . ?
C41 N4 C5 106.7(3) . . ?
C41 N4 C3 111.1(3) . . ?
C5 N4 C3 113.2(3) . . ?
C41 N4 Ag 117.6(3) . . ?
C5 N4 Ag 99.3(2) . . ?
C3 N4 Ag 108.5(2) . . ?
N4 C5 C6 115.5(3) . . ?
N7 C6 C5 112.9(3) . . ?
C71 N7 C8 111.7(3) . . ?
C71 N7 C6 112.6(3) . . ?
C8 N7 C6 113.6(3) . . ?
C71 N7 Ag 104.9(2) . . ?
C8 N7 Ag 104.1(2) . . ?
C6 N7 Ag 109.1(2) . . ?
N7 C8 C9 112.6(3) . . ?
N1 C9 C8 114.4(3) . . ?
N1 C11 C11 112.8(4) . 2_666 ?
N4 C41 C42 114.6(4) . . ?
C43 C42 C41 112.8(4) . . ?
N44 C43 C42 177.2(5) . . ?
C43 N44 Ag 164.2(4) . 2_566 ?
N7 C71 C72 115.2(3) . . ?
C73 C72 C71 110.3(4) . . ?
N74 C73 C72 177.4(5) . . ?
C73 N74 Ag 141.5(4) . 2_556 ?
F6 P F4 91.2(3) . . ?
F6 P F3 91.0(2) . . ?
F4 P F3 177.9(3) . . ?
F6 P F5 91.4(2) . . ?
F4 P F5 91.0(2) . . ?
F3 P F5 89.3(2) . . ?
F6 P F1 179.4(3) . . ?
F4 P F1 89.2(2) . . ?
F3 P F1 88.6(2) . . ?
F5 P F1 89.0(2) . . ?
F6 P F2 89.7(2) . . ?
F4 P F2 89.3(2) . . ?
F3 P F2 90.5(2) . . ?
F5 P F2 178.9(2) . . ?
F1 P F2 89.9(2) . . ?
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
Ag N44 2.262(4) 2_566 ?
Ag N4 2.464(4) . ?
Ag N1 2.476(3) . ?
Ag N7 2.483(3) . ?
Ag N74 2.501(4) 2_556 ?
N1 C2 1.475(5) . ?
N1 C11 1.477(5) . ?
N1 C9 1.478(5) . ?
C2 C3 1.526(6) . ?
C3 N4 1.477(5) . ?
N4 C41 1.476(6) . ?
N4 C5 1.477(5) . ?
C5 C6 1.515(6) . ?
C6 N7 1.477(5) . ?
N7 C71 1.465(5) . ?
N7 C8 1.476(5) . ?
C8 C9 1.539(6) . ?
C11 C11 1.527(8) 2_666 ?
C41 C42 1.511(7) . ?
C42 C43 1.459(6) . ?
C43 N44 1.124(6) . ?
N44 Ag 2.262(4) 2_566 ?
C71 C72 1.552(6) . ?
C72 C73 1.452(6) . ?
C73 N74 1.132(6) . ?
N74 Ag 2.501(4) 2_556 ?
P F6 1.555(3) . ?
P F4 1.556(3) . ?
P F3 1.564(3) . ?
P F5 1.573(3) . ?
P F1 1.581(4) . ?
P F2 1.585(3) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N44 Ag N1 C2 -119.8(3) 2_566 . . . ?
N4 Ag N1 C2 32.8(2) . . . . ?
N7 Ag N1 C2 110.8(3) . . . . ?
N74 Ag N1 C2 113.3(8) 2_556 . . . ?
N44 Ag N1 C11 -5.0(3) 2_566 . . . ?
N4 Ag N1 C11 147.6(3) . . . . ?
N7 Ag N1 C11 -134.4(3) . . . . ?
N74 Ag N1 C11 -131.9(8) 2_556 . . . ?
N44 Ag N1 C9 121.1(3) 2_566 . . . ?
N4 Ag N1 C9 -86.3(3) . . . . ?
N7 Ag N1 C9 -8.3(2) . . . . ?
N74 Ag N1 C9 -5.7(9) 2_556 . . . ?
C11 N1 C2 C3 -172.4(3) . . . . ?
C9 N1 C2 C3 61.1(4) . . . . ?
Ag N1 C2 C3 -56.9(4) . . . . ?
N1 C2 C3 N4 55.7(5) . . . . ?
C2 C3 N4 C41 112.3(4) . . . . ?
C2 C3 N4 C5 -127.6(4) . . . . ?
C2 C3 N4 Ag -18.4(4) . . . . ?
N44 Ag N4 C41 -41.3(5) 2_566 . . . ?
N1 Ag N4 C41 -135.5(3) . . . . ?
N7 Ag N4 C41 148.3(3) . . . . ?
N74 Ag N4 C41 54.1(3) 2_556 . . . ?
N44 Ag N4 C5 -155.7(3) 2_566 . . . ?
N1 Ag N4 C5 110.1(3) . . . . ?
N7 Ag N4 C5 33.8(2) . . . . ?
N74 Ag N4 C5 -60.4(3) 2_556 . . . ?
N44 Ag N4 C3 85.8(4) 2_566 . . . ?
N1 Ag N4 C3 -8.4(2) . . . . ?
N7 Ag N4 C3 -84.6(3) . . . . ?
N74 Ag N4 C3 -178.8(3) 2_556 . . . ?
C41 N4 C5 C6 178.4(3) . . . . ?
C3 N4 C5 C6 55.9(4) . . . . ?
Ag N4 C5 C6 -59.0(4) . . . . ?
N4 C5 C6 N7 54.8(5) . . . . ?
C5 C6 N7 C71 100.6(4) . . . . ?
C5 C6 N7 C8 -131.1(4) . . . . ?
C5 C6 N7 Ag -15.4(4) . . . . ?
N44 Ag N7 C71 54.0(3) 2_566 . . . ?
N4 Ag N7 C71 -131.6(2) . . . . ?
N1 Ag N7 C71 149.6(2) . . . . ?
N74 Ag N7 C71 -30.0(3) 2_556 . . . ?
N44 Ag N7 C8 -63.5(3) 2_566 . . . ?
N4 Ag N7 C8 110.8(2) . . . . ?
N1 Ag N7 C8 32.1(2) . . . . ?
N74 Ag N7 C8 -147.5(2) 2_556 . . . ?
N44 Ag N7 C6 174.9(2) 2_566 . . . ?
N4 Ag N7 C6 -10.8(2) . . . . ?
N1 Ag N7 C6 -89.6(3) . . . . ?
N74 Ag N7 C6 90.9(3) 2_556 . . . ?
C71 N7 C8 C9 -166.7(3) . . . . ?
C6 N7 C8 C9 64.6(4) . . . . ?
Ag N7 C8 C9 -54.0(3) . . . . ?
C2 N1 C9 C8 -128.3(4) . . . . ?
C11 N1 C9 C8 107.4(4) . . . . ?
Ag N1 C9 C8 -17.0(4) . . . . ?
N7 C8 C9 N1 50.7(5) . . . . ?
C2 N1 C11 C11 175.5(4) . . . 2_666 ?
C9 N1 C11 C11 -58.4(5) . . . 2_666 ?
Ag N1 C11 C11 66.5(5) . . . 2_666 ?
C5 N4 C41 C42 172.9(4) . . . . ?
C3 N4 C41 C42 -63.3(5) . . . . ?
Ag N4 C41 C42 62.5(4) . . . . ?
N4 C41 C42 C43 -60.0(5) . . . . ?
C41 C42 C43 N44 2(11) . . . . ?
C42 C43 N44 Ag 180(100) . . . 2_566 ?
C8 N7 C71 C72 -61.4(4) . . . . ?
C6 N7 C71 C72 67.9(5) . . . . ?
Ag N7 C71 C72 -173.6(3) . . . . ?
N7 C71 C72 C73 175.6(4) . . . . ?
C71 C72 C73 N74 -51(11) . . . . ?
C72 C73 N74 Ag 113(11) . . . 2_556 ?
