#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:12:45 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179958 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/52/7025284.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_7025284
loop_
_publ_author_name
'Fenton, Hazel'
'Tidmarsh, Ian S.'
'Ward, Michael D.'
_publ_section_title
;
 Hierarchical self-assembly of heteronuclear co-ordination networks.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3805
_journal_page_last               3815
_journal_paper_doi               10.1039/b926264d
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C16 H12 Ag B F4 N4'
_chemical_formula_weight         454.98
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 105.866(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.2337(3)
_cell_length_b                   16.3732(6)
_cell_length_c                   12.5880(5)
_cell_measurement_reflns_used    9931
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.49
_cell_volume                     1632.36(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0226
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26881
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    1.285
_exptl_absorpt_correction_T_max  0.8307
_exptl_absorpt_correction_T_min  0.7395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.851
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.631
_refine_diff_density_min         -1.425
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3338
_refine_ls_number_restraints     60
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0544P)²+6.1674P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                2815
_reflns_number_total             3338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b926264d.txt
_cod_data_source_block           imw1190p21n
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P2(1)/n '
_cod_database_code               7025284
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 0.18784(4) 1.02875(2) 1.00373(3) 0.03217(15) Uani 1 1 d . . .
N111 N 0.3985(5) 0.9539(2) 1.1101(3) 0.0247(8) Uani 1 1 d . . .
C112 C 0.4638(5) 0.8954(2) 1.0583(4) 0.0219(8) Uani 1 1 d . . .
C113 C 0.6051(5) 0.8497(3) 1.1130(4) 0.0276(9) Uani 1 1 d . . .
H113 H 0.6477 0.8080 1.0755 0.033 Uiso 1 1 calc R . .
C114 C 0.6820(6) 0.8665(3) 1.2233(4) 0.0349(11) Uani 1 1 d . . .
H114 H 0.7797 0.8372 1.2622 0.042 Uiso 1 1 calc R . .
C115 C 0.6155(7) 0.9260(3) 1.2757(4) 0.0367(11) Uani 1 1 d . . .
H115 H 0.6667 0.9384 1.3511 0.044 Uiso 1 1 calc R . .
C116 C 0.4725(7) 0.9676(3) 1.2172(4) 0.0334(11) Uani 1 1 d . . .
H116 H 0.4251 1.0075 1.2547 0.040 Uiso 1 1 calc R . .
N121 N 0.2016(5) 0.9060(2) 0.7850(3) 0.0255(8) Uani 1 1 d . . .
N122 N 0.2422(4) 0.9256(2) 0.8930(3) 0.0228(7) Uani 1 1 d . . .
C123 C 0.3821(5) 0.8832(2) 0.9401(3) 0.0224(8) Uani 1 1 d . . .
C124 C 0.4311(6) 0.8356(3) 0.8617(4) 0.0277(9) Uani 1 1 d . . .
H124 H 0.5256 0.8000 0.8737 0.033 Uiso 1 1 calc R . .
C125 C 0.3122(6) 0.8517(3) 0.7635(4) 0.0298(10) Uani 1 1 d . . .
H125 H 0.3085 0.8288 0.6935 0.036 Uiso 1 1 calc R . .
C126 C 0.0447(6) 0.9378(3) 0.7108(4) 0.0310(10) Uani 1 1 d . . .
H12A H 0.0672 0.9575 0.6418 0.037 Uiso 1 1 calc R . .
H12B H 0.0048 0.9848 0.7464 0.037 Uiso 1 1 calc R . .
C131 C -0.0920(5) 0.8728(3) 0.6831(4) 0.0247(9) Uani 1 1 d . . .
C132 C -0.2244(7) 0.8840(3) 0.5894(4) 0.0392(12) Uani 1 1 d . . .
H132 H -0.2321 0.9331 0.5481 0.047 Uiso 1 1 calc R . .
C133 C -0.0876(7) 0.8041(3) 0.7468(4) 0.0345(11) Uani 1 1 d . . .
H133 H -0.0008 0.7981 0.8138 0.041 Uiso 1 1 calc R . .
N211 N 0.0315(5) 1.1317(2) 0.9584(4) 0.0317(9) Uani 1 1 d . . .
C212 C -0.0532(6) 1.1864(3) 0.9242(4) 0.0295(10) Uani 1 1 d . . .
C213 C -0.1667(5) 1.2526(3) 0.8842(4) 0.0273(9) Uani 1 1 d . . .
C214 C -0.2913(6) 1.2437(3) 0.7860(4) 0.0340(11) Uani 1 1 d . . .
H214 H -0.2939 1.1966 0.7414 0.041 Uiso 1 1 calc R . .
C215 C -0.1543(7) 1.3241(3) 0.9444(5) 0.0434(13) Uani 1 1 d . . .
H215 H -0.0630 1.3320 1.0086 0.052 Uiso 1 1 calc R . .
B1 B 0.8158(4) 0.12014(16) 0.5567(2) 0.0312(11) Uani 1 1 d D . .
F1 F 0.7521(4) 0.19759(16) 0.5288(2) 0.0462(8) Uani 1 1 d D A .
F2X F 0.7312(8) 0.0654(2) 0.4771(4) 0.0580(17) Uani 0.711(6) 1 d PDU A 1
F3X F 0.9856(4) 0.1191(3) 0.5623(4) 0.0557(12) Uani 0.711(6) 1 d PDU A 1
F4X F 0.7947(8) 0.0968(2) 0.6568(3) 0.0545(12) Uani 0.711(6) 1 d PDU A 1
F2Y F 0.7874(19) 0.0725(3) 0.4630(4) 0.060(3) Uani 0.289(6) 1 d PDU A 2
F3Y F 0.9470(12) 0.1245(4) 0.6525(7) 0.0598(15) Uani 0.289(6) 1 d PDU A 2
F4Y F 0.7156(13) 0.0803(4) 0.6126(11) 0.0541(19) Uani 0.289(6) 1 d PDU A 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'
B B 0.0013 0.0007 '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'
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
N211 Ag1 N111 156.29(15) . .
N211 Ag1 N122 128.87(15) . .
N111 Ag1 N122 73.47(13) . .
N211 Ag1 Ag1 73.36(11) . 3_577
N111 Ag1 Ag1 116.03(9) . 3_577
N122 Ag1 Ag1 96.44(9) . 3_577
C116 N111 C112 118.3(4) . .
C116 N111 Ag1 125.1(3) . .
C112 N111 Ag1 116.3(3) . .
N111 C112 C113 122.0(4) . .
N111 C112 C123 117.0(4) . .
C113 C112 C123 121.0(4) . .
C114 C113 C112 118.6(5) . .
C114 C113 H113 120.7 . .
C112 C113 H113 120.7 . .
C115 C114 C113 119.3(5) . .
C115 C114 H114 120.4 . .
C113 C114 H114 120.4 . .
C114 C115 C116 119.2(4) . .
C114 C115 H115 120.4 . .
C116 C115 H115 120.4 . .
N111 C116 C115 122.7(5) . .
N111 C116 H116 118.7 . .
C115 C116 H116 118.7 . .
N122 N121 C125 111.3(4) . .
N122 N121 C126 119.4(4) . .
C125 N121 C126 129.0(4) . .
C123 N122 N121 105.7(3) . .
C123 N122 Ag1 113.4(3) . .
N121 N122 Ag1 138.4(3) . .
N122 C123 C124 110.8(4) . .
N122 C123 C112 118.6(4) . .
C124 C123 C112 130.5(4) . .
C125 C124 C123 104.8(4) . .
C125 C124 H124 127.6 . .
C123 C124 H124 127.6 . .
N121 C125 C124 107.4(4) . .
N121 C125 H125 126.3 . .
C124 C125 H125 126.3 . .
N121 C126 C131 111.5(4) . .
N121 C126 H12A 109.3 . .
C131 C126 H12A 109.3 . .
N121 C126 H12B 109.3 . .
C131 C126 H12B 109.3 . .
H12A C126 H12B 108.0 . .
C133 C131 C132 119.6(4) . .
C133 C131 C126 122.6(4) . .
C132 C131 C126 117.8(4) . .
C215 C132 C131 120.3(5) 2_446 .
C215 C132 H132 119.9 2_446 .
C131 C132 H132 119.9 . .
C131 C133 C214 120.6(4) . 2_446
C131 C133 H133 119.7 . .
C214 C133 H133 119.7 2_446 .
C212 N211 Ag1 173.8(4) . .
N211 C212 C213 176.6(5) . .
C214 C213 C215 120.4(4) . .
C214 C213 C212 119.2(4) . .
C215 C213 C212 120.4(4) . .
C213 C214 C133 119.3(4) . 2_456
C213 C214 H214 120.4 . .
C133 C214 H214 120.4 2_456 .
C132 C215 C213 119.6(5) 2_456 .
C132 C215 H215 120.2 2_456 .
C213 C215 H215 120.2 . .
F4X B1 F2Y 126.4(6) . .
F4X B1 F1 110.8(2) . .
F2Y B1 F1 109.7(2) . .
F4X B1 F3X 109.3(4) . .
F2Y B1 F3X 88.2(7) . .
F1 B1 F3X 109.47(19) . .
F4X B1 F2X 108.6(4) . .
F2Y B1 F2X 23.1(7) . .
F1 B1 F2X 109.3(2) . .
F3X B1 F2X 109.3(4) . .
F4X B1 F3Y 58.6(6) . .
F2Y B1 F3Y 133.1(7) . .
F1 B1 F3Y 109.1(2) . .
F3X B1 F3Y 54.4(6) . .
F2X B1 F3Y 141.6(4) . .
F4X B1 F4Y 32.8(5) . .
F2Y B1 F4Y 100.6(8) . .
F1 B1 F4Y 109.0(2) . .
F3X B1 F4Y 134.7(5) . .
F2X B1 F4Y 79.1(6) . .
F3Y B1 F4Y 90.7(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N211 2.103(4) .
Ag1 N111 2.243(4) .
Ag1 N122 2.311(4) .
Ag1 Ag1 3.2101(7) 3_577
N111 C116 1.337(6) .
N111 C112 1.351(6) .
C112 C113 1.397(6) .
C112 C123 1.470(6) .
C113 C114 1.387(7) .
C113 H113 0.9500 .
C114 C115 1.371(8) .
C114 H114 0.9500 .
C115 C116 1.385(8) .
C115 H115 0.9500 .
C116 H116 0.9500 .
N121 N122 1.346(5) .
N121 C125 1.353(6) .
N121 C126 1.467(6) .
N122 C123 1.337(5) .
C123 C124 1.400(6) .
C124 C125 1.376(7) .
C124 H124 0.9500 .
C125 H125 0.9500 .
C126 C131 1.518(6) .
C126 H12A 0.9900 .
C126 H12B 0.9900 .
C131 C133 1.376(6) .
C131 C132 1.382(7) .
C132 C215 1.381(7) 2_446
C132 H132 0.9500 .
C133 C214 1.385(7) 2_446
C133 H133 0.9500 .
N211 C212 1.144(6) .
C212 C213 1.431(6) .
C213 C214 1.382(7) .
C213 C215 1.383(7) .
C214 C133 1.385(7) 2_456
C214 H214 0.9500 .
C215 C132 1.381(7) 2_456
C215 H215 0.9500 .
B1 F4X 1.373(2) .
B1 F2Y 1.379(3) .
B1 F1 1.380(2) .
B1 F3X 1.381(2) .
B1 F2X 1.382(2) .
B1 F3Y 1.384(3) .
B1 F4Y 1.385(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_4
N211 Ag1 N111 C116 18.9(6) . .
N122 Ag1 N111 C116 -178.9(4) . .
Ag1 Ag1 N111 C116 -89.7(4) 3_577 .
N211 Ag1 N111 C112 -154.9(3) . .
N122 Ag1 N111 C112 7.3(3) . .
Ag1 Ag1 N111 C112 96.5(3) 3_577 .
C116 N111 C112 C113 -0.2(6) . .
Ag1 N111 C112 C113 174.0(3) . .
C116 N111 C112 C123 -178.6(4) . .
Ag1 N111 C112 C123 -4.3(5) . .
N111 C112 C113 C114 -1.4(6) . .
C123 C112 C113 C114 176.9(4) . .
C112 C113 C114 C115 1.3(7) . .
C113 C114 C115 C116 0.3(7) . .
C112 N111 C116 C115 1.9(7) . .
Ag1 N111 C116 C115 -171.8(3) . .
C114 C115 C116 N111 -1.9(7) . .
C125 N121 N122 C123 0.5(5) . .
C126 N121 N122 C123 175.2(4) . .
C125 N121 N122 Ag1 160.2(3) . .
C126 N121 N122 Ag1 -25.1(6) . .
N211 Ag1 N122 C123 161.2(3) . .
N111 Ag1 N122 C123 -9.7(3) . .
Ag1 Ag1 N122 C123 -125.0(3) 3_577 .
N211 Ag1 N122 N121 2.6(5) . .
N111 Ag1 N122 N121 -168.3(4) . .
Ag1 Ag1 N122 N121 76.4(4) 3_577 .
N121 N122 C123 C124 -0.4(5) . .
Ag1 N122 C123 C124 -165.8(3) . .
N121 N122 C123 C112 176.5(3) . .
Ag1 N122 C123 C112 11.1(5) . .
N111 C112 C123 N122 -4.9(6) . .
C113 C112 C123 N122 176.7(4) . .
N111 C112 C123 C124 171.2(4) . .
C113 C112 C123 C124 -7.1(7) . .
N122 C123 C124 C125 0.1(5) . .
C112 C123 C124 C125 -176.3(4) . .
N122 N121 C125 C124 -0.5(5) . .
C126 N121 C125 C124 -174.6(4) . .
C123 C124 C125 N121 0.3(5) . .
N122 N121 C126 C131 -103.1(4) . .
C125 N121 C126 C131 70.6(6) . .
N121 C126 C131 C133 20.0(7) . .
N121 C126 C131 C132 -159.6(5) . .
C133 C131 C132 C215 -4.4(8) . 2_446
C126 C131 C132 C215 175.2(5) . 2_446
C132 C131 C133 C214 4.2(8) . 2_446
C126 C131 C133 C214 -175.3(5) . 2_446
N111 Ag1 N211 C212 142(3) . .
N122 Ag1 N211 C212 -16(3) . .
Ag1 Ag1 N211 C212 -101(3) 3_577 .
Ag1 N211 C212 C213 122(8) . .
N211 C212 C213 C214 -83(9) . .
N211 C212 C213 C215 96(9) . .
C215 C213 C214 C133 -5.5(8) . 2_456
C212 C213 C214 C133 173.0(5) . 2_456
C214 C213 C215 C132 5.3(9) . 2_456
C212 C213 C215 C132 -173.2(5) . 2_456
