#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:28:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179846 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/42/7014214.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_7014214
loop_
_publ_author_name
'Pascu, Mirela'
'Tuna, Floriana'
'Kolodziejczyk, Edyta'
'Pascu, Gabriel I.'
'Clarkson, Guy'
'Hannon, Michael J.'
_publ_section_title
;
 Binding sites on the outside of metallo-supramolecular architectures;
 engineering coordination polymers from discrete architectures.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1546
_journal_page_last               1555
_journal_paper_doi               10.1039/b403749a
_journal_year                    2004
_chemical_formula_sum            'C18 H16 Ag B F4 N6'
_chemical_formula_weight         511.05
_chemical_name_systematic
;
?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   10.3804(11)
_cell_length_b                   10.3804(11)
_cell_length_c                   16.099(3)
_cell_measurement_reflns_used    2025
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      3
_cell_volume                     1502.3(4)
_computing_cell_refinement       'SAINT (Siemens, 1995)'
_computing_data_collection       'SMART (Siemens, 1994)'
_computing_data_reduction        'SAINT (Siemens, 1995)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Siemens SMART diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1133
_diffrn_reflns_av_sigmaI/netI    0.1069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            7601
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        nil
_exptl_absorpt_coefficient_mu    1.060
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             762
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       0.0019(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         1780
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.1248
_refine_ls_R_factor_gt           0.0561
_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)+(0.0399P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.1048
_reflns_number_gt                1022
_reflns_number_total             1780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b403749a.txt
_cod_data_source_block           ft32
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_cell_volume        1502.3(3)
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7014214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -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 0.0000 1.0000 0.0000 0.0428(4) Uani 1 6 d S . .
Ag2 Ag -0.3333 0.3333 0.30569(5) 0.0411(3) Uani 1 3 d S . .
N1 N -0.2044(7) 0.5543(7) 0.2088(4) 0.073(2) Uani 1 1 d . . .
C2 C -0.1214(10) 0.5678(9) 0.1435(5) 0.081(3) Uani 1 1 d . . .
H2A H -0.0852 0.5004 0.1377 0.097 Uiso 1 1 calc R . .
C3 C -0.0853(8) 0.6744(8) 0.0838(4) 0.0506(19) Uani 1 1 d . . .
H3A H -0.0290 0.6767 0.0368 0.061 Uiso 1 1 calc R . .
N4 N -0.1280(6) 0.7738(7) 0.0911(3) 0.0563(16) Uani 1 1 d . . .
C5 C -0.2087(8) 0.7628(8) 0.1601(4) 0.056(2) Uani 1 1 d . . .
H5A H -0.2405 0.8333 0.1677 0.067 Uiso 1 1 calc R . .
C6 C -0.2456(7) 0.6562(8) 0.2181(4) 0.0431(18) Uani 1 1 d . . .
C7 C -0.3345(7) 0.6437(8) 0.2944(4) 0.0496(18) Uani 1 1 d . . .
C8 C -0.3884(9) 0.7546(9) 0.3033(5) 0.077(2) Uani 1 1 d . . .
H8A H -0.4539 0.7285 0.3518 0.116 Uiso 1 1 calc R . .
H8B H -0.4433 0.7523 0.2533 0.116 Uiso 1 1 calc R . .
H8C H -0.3028 0.8548 0.3107 0.116 Uiso 1 1 calc R . .
N9 N -0.3610(5) 0.5410(6) 0.3447(3) 0.0413(13) Uani 1 1 d . . .
C10 C -0.4328(7) 0.5242(7) 0.4224(4) 0.0382(16) Uani 1 1 d . . .
C11 C -0.5628(7) 0.3924(8) 0.4397(4) 0.0454(17) Uani 1 1 d . . .
H11A H -0.6062 0.3173 0.3984 0.054 Uiso 1 1 calc R . .
C12 C -0.3708(7) 0.6302(7) 0.4838(4) 0.0457(17) Uani 1 1 d . . .
H12A H -0.2809 0.7202 0.4730 0.055 Uiso 1 1 calc R . .
B20 B 0.0000 1.0000 0.5862(6) 0.21(5) Uani 0.50 3 d SPD . .
F21 F 0.0000 1.0000 0.5000 0.241(13) Uani 1 6 d SD . .
F22 F -0.1389(10) 0.9111(10) 0.6280(7) 0.101(3) Uani 0.50 1 d P . .
B10 B -0.6667 0.6667 0.0836(17) 0.093(7) Uani 1 3 d S . .
F11 F -0.623(7) 0.604(7) 0.130(2) 0.23(2) Uani 0.47(4) 1 d P . 1
F12 F -0.790(3) 0.620(4) 0.0388(19) 0.20(2) Uani 0.47(4) 1 d P . 1
F13 F -0.767(13) 0.528(4) 0.099(5) 0.25(5) Uani 0.29(6) 1 d P . 2
F14 F -0.6667 0.6667 -0.004(3) 0.15(4) Uani 0.29(6) 3 d SP . 2
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'
B B 0.0013 0.0007 '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'
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
N4 Ag1 N4 180.0(4) 5_455 2_675 ?
N4 Ag1 N4 89.36(19) 5_455 4_575 ?
N4 Ag1 N4 90.64(19) 2_675 4_575 ?
N4 Ag1 N4 89.36(19) 5_455 6_665 ?
N4 Ag1 N4 90.64(19) 2_675 6_665 ?
N4 Ag1 N4 89.36(19) 4_575 6_665 ?
N4 Ag1 N4 90.64(19) 5_455 . ?
N4 Ag1 N4 89.36(19) 2_675 . ?
N4 Ag1 N4 180.0 4_575 . ?
N4 Ag1 N4 90.64(19) 6_665 . ?
N4 Ag1 N4 90.64(19) 5_455 3_465 ?
N4 Ag1 N4 89.36(19) 2_675 3_465 ?
N4 Ag1 N4 90.64(19) 4_575 3_465 ?
N4 Ag1 N4 180.000(1) 6_665 3_465 ?
N4 Ag1 N4 89.36(19) . 3_465 ?
N9 Ag2 N9 113.38(10) 3_455 2_565 ?
N9 Ag2 N9 113.38(10) 3_455 . ?
N9 Ag2 N9 113.38(10) 2_565 . ?
N9 Ag2 N1 66.02(19) 3_455 3_455 ?
N9 Ag2 N1 90.43(19) 2_565 3_455 ?
N9 Ag2 N1 152.0(2) . 3_455 ?
N9 Ag2 N1 152.0(2) 3_455 2_565 ?
N9 Ag2 N1 66.02(19) 2_565 2_565 ?
N9 Ag2 N1 90.43(19) . 2_565 ?
N1 Ag2 N1 86.1(2) 3_455 2_565 ?
N9 Ag2 N1 90.4(2) 3_455 . ?
N9 Ag2 N1 152.0(2) 2_565 . ?
N9 Ag2 N1 66.02(19) . . ?
N1 Ag2 N1 86.1(2) 3_455 . ?
N1 Ag2 N1 86.1(2) 2_565 . ?
C2 N1 C6 117.1(6) . . ?
C2 N1 Ag2 127.4(5) . . ?
C6 N1 Ag2 114.6(4) . . ?
N1 C2 C3 123.0(7) . . ?
N4 C3 C2 120.5(7) . . ?
C3 N4 C5 116.1(6) . . ?
C3 N4 Ag1 116.9(4) . . ?
C5 N4 Ag1 124.8(5) . . ?
C6 C5 N4 123.0(7) . . ?
N1 C6 C5 120.1(6) . . ?
N1 C6 C7 116.7(6) . . ?
C5 C6 C7 123.2(7) . . ?
N9 C7 C6 117.7(6) . . ?
N9 C7 C8 125.1(6) . . ?
C6 C7 C8 117.1(6) . . ?
C7 N9 C10 123.5(6) . . ?
C7 N9 Ag2 121.4(4) . . ?
C10 N9 Ag2 114.3(4) . . ?
C12 C10 C11 118.7(6) . . ?
C12 C10 N9 121.8(6) . . ?
C11 C10 N9 119.3(6) . . ?
C12 C11 C10 120.4(6) 4_466 . ?
C11 C12 C10 120.9(6) 4_466 . ?
F21 B20 F22 118.0(6) . 3_465 ?
F21 B20 F22 118.0(6) . . ?
F22 B20 F22 99.7(7) 3_465 . ?
F21 B20 F22 118.0(6) . 2_675 ?
F22 B20 F22 99.7(7) 3_465 2_675 ?
F22 B20 F22 99.7(7) . 2_675 ?
B20 F21 B20 180.000(3) 4_576 . ?
F11 B10 F11 86(3) 2_575 3_355 ?
F11 B10 F11 86(3) 2_575 . ?
F11 B10 F11 86(3) 3_355 . ?
F11 B10 F13 53(4) 2_575 3_355 ?
F11 B10 F13 67(4) 3_355 3_355 ?
F11 B10 F13 131(4) . 3_355 ?
F11 B10 F13 131(4) 2_575 . ?
F11 B10 F13 53(4) 3_355 . ?
F11 B10 F13 67(4) . . ?
F13 B10 F13 117(2) 3_355 . ?
F11 B10 F13 67(4) 2_575 2_575 ?
F11 B10 F13 131(4) 3_355 2_575 ?
F11 B10 F13 53(4) . 2_575 ?
F13 B10 F13 117(2) 3_355 2_575 ?
F13 B10 F13 117(2) . 2_575 ?
F11 B10 F12 130(3) 2_575 . ?
F11 B10 F12 70.5(18) 3_355 . ?
F11 B10 F12 133(4) . . ?
F13 B10 F12 77(5) 3_355 . ?
F13 B10 F12 67(4) . . ?
F13 B10 F12 157(4) 2_575 . ?
F11 B10 F12 70.5(18) 2_575 3_355 ?
F11 B10 F12 133(4) 3_355 3_355 ?
F11 B10 F12 130(3) . 3_355 ?
F13 B10 F12 67(4) 3_355 3_355 ?
F13 B10 F12 157(4) . 3_355 ?
F13 B10 F12 77(5) 2_575 3_355 ?
F12 B10 F12 94(2) . 3_355 ?
F11 B10 F12 133(4) 2_575 2_575 ?
F11 B10 F12 130(3) 3_355 2_575 ?
F11 B10 F12 70.5(18) . 2_575 ?
F13 B10 F12 157(4) 3_355 2_575 ?
F13 B10 F12 77(5) . 2_575 ?
F13 B10 F12 67(4) 2_575 2_575 ?
F12 B10 F12 94(2) . 2_575 ?
F12 B10 F12 94(2) 3_355 2_575 ?
F11 B10 F14 128(2) 2_575 . ?
F11 B10 F14 128(2) 3_355 . ?
F11 B10 F14 128(2) . . ?
F13 B10 F14 101(3) 3_355 . ?
F13 B10 F14 101(3) . . ?
F13 B10 F14 101(3) 2_575 . ?
F12 B10 F14 57.3(18) . . ?
F12 B10 F14 57.3(18) 3_355 . ?
F12 B10 F14 57.3(18) 2_575 . ?
B10 F11 F12 58.7(14) . 2_575 ?
B10 F11 F11 46.8(16) . 2_575 ?
F12 F11 F11 97(2) 2_575 2_575 ?
B10 F11 F11 46.8(16) . 3_355 ?
F12 F11 F11 95(2) 2_575 3_355 ?
F11 F11 F11 60.000(6) 2_575 3_355 ?
B10 F12 F11 50.8(13) . 3_355 ?
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 N4 2.511(5) 5_455 ?
Ag1 N4 2.511(5) 2_675 ?
Ag1 N4 2.511(5) 4_575 ?
Ag1 N4 2.511(5) 6_665 ?
Ag1 N4 2.511(5) . ?
Ag1 N4 2.511(5) 3_465 ?
Ag2 N9 2.397(5) 3_455 ?
Ag2 N9 2.397(5) 2_565 ?
Ag2 N9 2.397(5) . ?
Ag2 N1 2.533(6) 3_455 ?
Ag2 N1 2.533(6) 2_565 ?
Ag2 N1 2.533(6) . ?
N1 C2 1.322(8) . ?
N1 C6 1.333(8) . ?
C2 C3 1.369(9) . ?
C3 N4 1.317(8) . ?
N4 C5 1.361(8) . ?
C5 C6 1.349(8) . ?
C6 C7 1.502(9) . ?
C7 N9 1.255(8) . ?
C7 C8 1.518(9) . ?
N9 C10 1.422(7) . ?
C10 C12 1.375(8) . ?
C10 C11 1.387(8) . ?
C11 C12 1.373(8) 4_466 ?
C12 C11 1.373(8) 4_466 ?
B20 F21 1.388(10) . ?
B20 F22 1.433(11) 3_465 ?
B20 F22 1.433(11) . ?
B20 F22 1.433(11) 2_675 ?
F21 B20 1.388(10) 4_576 ?
B10 F11 1.21(2) 2_575 ?
B10 F11 1.21(2) 3_355 ?
B10 F11 1.21(2) . ?
B10 F13 1.31(4) 3_355 ?
B10 F13 1.31(4) . ?
B10 F13 1.31(4) 2_575 ?
B10 F12 1.33(2) . ?
B10 F12 1.33(2) 3_355 ?
B10 F12 1.33(2) 2_575 ?
B10 F14 1.42(5) . ?
F11 F12 1.47(4) 2_575 ?
F11 F11 1.66(5) 2_575 ?
F11 F11 1.66(5) 3_355 ?
F12 F11 1.47(4) 3_355 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12A F21 0.95 2.94 3.853(7) 161.0 .
C2 H2A F13 0.95 3.23 3.96(14) 135.8 1_655
C3 H3A F12 0.95 2.81 3.45(3) 125.5 1_655
C11 H11A F22 0.95 2.56 3.309(12) 136.4 4_466
C12 H12A F22 0.95 2.65 3.477(11) 145.8 6_666
