#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:41:24 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180350 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/19/7201932.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_7201932
loop_
_publ_author_name
'Wang, Xiu-Jian'
'Gui, Liu-Cheng'
'Ni, Qing-Ling'
'Liao, Yan-Fang'
'Jiang, Xuan-Feng'
'Tang, Ling-Hua'
'Zhang, Zhong'
'Wu, Qiang'
_publ_section_title
;
 π-Stacking induced complexes with Z-shape motifs featuring a
 complementary approach between electron-rich arene diamines and
 electron-deficient aromatic N-heterocycles
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              1003
_journal_paper_doi               10.1039/b800082d
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C56 H46 Ag2 N6 P2, 2(B F4), H2 O'
_chemical_formula_sum            'C56 H48 Ag2 B2 F8 N6 O P2'
_chemical_formula_weight         1272.30
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.128(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.367(2)
_cell_length_b                   15.626(4)
_cell_length_c                   16.826(4)
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.85
_cell_measurement_theta_min      2.38
_cell_volume                     2683.2(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0502
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13110
_diffrn_reflns_theta_full        27.12
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.364
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.271
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         5814
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.276
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0866
_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)+(0.0626P)²+28.3404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2341
_refine_ls_wR_factor_ref         0.2434
_reflns_number_gt                4441
_reflns_number_total             5814
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            b800082d.txt
_cod_data_source_block           complex1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2683.1(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7201932
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 1.21709(7) -0.08245(5) 0.38418(4) 0.0376(2) Uani 1 1 d . . .
P1 P 1.0700(2) -0.17037(16) 0.29990(14) 0.0349(5) Uani 1 1 d . . .
N1 N 1.2929(7) -0.0993(5) 0.5220(5) 0.0388(18) Uani 1 1 d . . .
N2 N 1.3242(7) 0.0382(5) 0.4260(5) 0.0346(17) Uani 1 1 d . . .
N3 N 0.9029(8) -0.1437(5) 0.4078(5) 0.045(2) Uani 1 1 d . . .
H3B H 0.8697 -0.1858 0.4326 0.054 Uiso 1 1 calc R . .
C1 C 0.9763(8) 0.0056(6) 0.4166(5) 0.0333(19) Uani 1 1 d . . .
H1A H 0.9595 0.0106 0.3595 0.040 Uiso 1 1 calc R . .
C2 C 0.9534(8) -0.0725(6) 0.4535(5) 0.0320(18) Uani 1 1 d . . .
C3 C 0.9766(8) -0.0750(5) 0.5358(5) 0.0322(18) Uani 1 1 d . . .
H3A H 0.9595 -0.1268 0.5617 0.039 Uiso 1 1 calc R . .
C4 C 0.9023(9) -0.1517(8) 0.3242(6) 0.048(3) Uani 1 1 d . . .
H4B H 0.8653 -0.0988 0.2967 0.057 Uiso 1 1 calc R . .
H4A H 0.8446 -0.1999 0.3028 0.057 Uiso 1 1 calc R . .
C5 C 1.0458(9) -0.1589(6) 0.1897(6) 0.037(2) Uani 1 1 d . . .
C6 C 1.1385(10) -0.1183(7) 0.1558(6) 0.045(2) Uani 1 1 d . . .
H6A H 1.2168 -0.0993 0.1892 0.054 Uiso 1 1 calc R . .
C7 C 1.1211(13) -0.1043(8) 0.0738(7) 0.060(3) Uani 1 1 d . . .
H7A H 1.1867 -0.0759 0.0508 0.072 Uiso 1 1 calc R . .
C8 C 1.0058(13) -0.1323(7) 0.0250(7) 0.054(3) Uani 1 1 d . . .
H8A H 0.9920 -0.1217 -0.0315 0.065 Uiso 1 1 calc R . .
C9 C 0.9137(11) -0.1743(7) 0.0576(6) 0.046(2) Uani 1 1 d . . .
H9A H 0.8366 -0.1950 0.0240 0.055 Uiso 1 1 calc R . .
C10 C 0.9329(10) -0.1872(6) 0.1413(6) 0.041(2) Uani 1 1 d . . .
H10A H 0.8677 -0.2156 0.1647 0.049 Uiso 1 1 calc R . .
C11 C 1.1018(10) -0.2839(6) 0.3201(6) 0.041(2) Uani 1 1 d . . .
C12 C 1.2213(10) -0.3083(7) 0.3654(7) 0.054(3) Uani 1 1 d . . .
H12A H 1.2857 -0.2666 0.3850 0.065 Uiso 1 1 calc R . .
C13 C 1.2459(13) -0.3960(7) 0.3818(8) 0.059(3) Uani 1 1 d . . .
H13A H 1.3256 -0.4143 0.4140 0.071 Uiso 1 1 calc R . .
C14 C 1.1502(17) -0.4548(8) 0.3494(9) 0.074(4) Uani 1 1 d . . .
H14A H 1.1677 -0.5141 0.3577 0.088 Uiso 1 1 calc R . .
C15 C 1.0366(16) -0.4314(9) 0.3078(7) 0.067(4) Uani 1 1 d . . .
H15A H 0.9724 -0.4735 0.2892 0.081 Uiso 1 1 calc R . .
C16 C 1.0094(13) -0.3473(9) 0.2909(7) 0.061(3) Uani 1 1 d . . .
H16A H 0.9278 -0.3315 0.2592 0.074 Uiso 1 1 calc R . .
C17 C 1.2769(11) -0.1630(8) 0.5709(9) 0.065(3) Uani 1 1 d . . .
H17A H 1.2425 -0.2145 0.5458 0.078 Uiso 1 1 calc R . .
C18 C 1.3034(13) -0.1635(12) 0.6509(10) 0.083(5) Uani 1 1 d . . .
H18A H 1.2864 -0.2124 0.6810 0.100 Uiso 1 1 calc R . .
C19 C 1.3570(12) -0.0893(14) 0.6889(9) 0.093(6) Uani 1 1 d . . .
H19A H 1.3807 -0.0872 0.7460 0.111 Uiso 1 1 calc R . .
C20 C 1.3757(10) -0.0177(9) 0.6423(6) 0.058(3) Uani 1 1 d . . .
C25 C 1.3428(8) -0.0254(7) 0.5576(6) 0.042(2) Uani 1 1 d . . .
C21 C 1.4294(12) 0.0604(13) 0.6770(8) 0.083(5) Uani 1 1 d . . .
H21A H 1.4539 0.0651 0.7339 0.100 Uiso 1 1 calc R . .
C22 C 1.4455(11) 0.1272(12) 0.6298(10) 0.083(5) Uani 1 1 d . . .
H22A H 1.4828 0.1785 0.6541 0.100 Uiso 1 1 calc R . .
C23 C 1.4084(9) 0.1235(7) 0.5447(7) 0.050(3) Uani 1 1 d . . .
C24 C 1.3578(8) 0.0472(6) 0.5070(6) 0.036(2) Uani 1 1 d . . .
C26 C 1.4188(10) 0.1926(8) 0.4921(11) 0.068(4) Uani 1 1 d . . .
H26A H 1.4494 0.2464 0.5140 0.081 Uiso 1 1 calc R . .
C27 C 1.3877(11) 0.1843(7) 0.4150(11) 0.068(4) Uani 1 1 d . . .
H27A H 1.3971 0.2314 0.3808 0.081 Uiso 1 1 calc R . .
C28 C 1.3386(9) 0.1036(6) 0.3804(8) 0.050(3) Uani 1 1 d . . .
H28A H 1.3165 0.0980 0.3234 0.061 Uiso 1 1 calc R . .
O1W O 0.519(2) -0.0980(12) 0.0961(10) 0.084(6) Uani 0.50 1 d P . .
H1WA H 0.5760 -0.1040 0.0659 0.101 Uiso 0.50 1 d PR . .
H1WB H 0.4738 -0.0538 0.0804 0.101 Uiso 0.50 1 d PR . .
B1 B 0.648(2) -0.1108(14) -0.1221(14) 0.061(6) Uiso 0.604(13) 1 d PD A 1
F1 F 0.5350(12) -0.1661(10) -0.1558(9) 0.078(4) Uiso 0.604(13) 1 d PD A 1
F2 F 0.7455(12) -0.1862(9) -0.1163(8) 0.073(4) Uiso 0.604(13) 1 d PD A 1
F3 F 0.6814(16) -0.0713(11) -0.1882(10) 0.096(5) Uiso 0.604(13) 1 d P A 1
F4 F 0.6428(19) -0.0789(12) -0.0488(12) 0.128(7) Uiso 0.604(13) 1 d PD A 1
B1' B 0.639(3) -0.163(2) -0.1789(18) 0.060(9) Uiso 0.396(13) 1 d PD A 2
F1' F 0.546(2) -0.1422(16) -0.1256(14) 0.087(8) Uiso 0.396(13) 1 d PD A 2
F2' F 0.763(2) -0.1354(18) -0.1299(15) 0.101(8) Uiso 0.396(13) 1 d PD A 2
F3' F 0.6279(19) -0.0250(13) -0.1664(12) 0.070(6) Uiso 0.396(13) 1 d P A 2
F4' F 0.6449(18) -0.2155(12) -0.2383(11) 0.070(6) Uiso 0.396(13) 1 d PD 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'
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'
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'
P P 0.1023 0.0942 '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 73.8(3) . . yes
N2 Ag1 P1 157.0(2) . . yes
N1 Ag1 P1 127.4(2) . . yes
C11 P1 C5 105.7(4) . . yes
C11 P1 C4 104.7(5) . . yes
C5 P1 C4 103.7(4) . . yes
C11 P1 Ag1 112.4(3) . . ?
C5 P1 Ag1 120.9(3) . . ?
C4 P1 Ag1 107.8(3) . . ?
C17 N1 C25 116.4(10) . . ?
C17 N1 Ag1 130.4(9) . . ?
C25 N1 Ag1 112.2(6) . . ?
C28 N2 C24 118.4(9) . . ?
C28 N2 Ag1 125.3(7) . . ?
C24 N2 Ag1 115.4(6) . . ?
C2 N3 C4 123.5(8) . . ?
C2 N3 H3B 118.2 . . ?
C4 N3 H3B 118.2 . . ?
C3 C1 C2 119.6(8) 3_756 . ?
C3 C1 H1A 120.2 3_756 . ?
C2 C1 H1A 120.2 . . ?
C3 C2 N3 121.1(8) . . ?
C3 C2 C1 117.3(8) . . ?
N3 C2 C1 121.5(8) . . ?
C2 C3 C1 123.0(8) . 3_756 ?
C2 C3 H3A 118.5 . . ?
C1 C3 H3A 118.5 3_756 . ?
N3 C4 P1 112.9(7) . . ?
N3 C4 H4B 109.0 . . ?
P1 C4 H4B 109.0 . . ?
N3 C4 H4A 109.0 . . ?
P1 C4 H4A 109.0 . . ?
H4B C4 H4A 107.8 . . ?
C6 C5 C10 119.5(9) . . ?
C6 C5 P1 119.3(8) . . ?
C10 C5 P1 121.2(7) . . ?
C5 C6 C7 121.2(10) . . ?
C5 C6 H6A 119.4 . . ?
C7 C6 H6A 119.4 . . ?
C6 C7 C8 119.1(10) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C7 120.4(10) . . ?
C9 C8 H8A 119.8 . . ?
C7 C8 H8A 119.8 . . ?
C8 C9 C10 119.4(10) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C5 C10 C9 120.3(9) . . ?
C5 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C12 C11 C16 119.1(11) . . ?
C12 C11 P1 118.9(8) . . ?
C16 C11 P1 122.1(9) . . ?
C11 C12 C13 119.1(11) . . ?
C11 C12 H12A 120.4 . . ?
C13 C12 H12A 120.4 . . ?
C14 C13 C12 118.2(13) . . ?
C14 C13 H13A 120.9 . . ?
C12 C13 H13A 120.9 . . ?
C15 C14 C13 122.4(13) . . ?
C15 C14 H14A 118.8 . . ?
C13 C14 H14A 118.8 . . ?
C14 C15 C16 120.9(12) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C11 120.2(13) . . ?
C15 C16 H16A 119.9 . . ?
C11 C16 H16A 119.9 . . ?
N1 C17 C18 127.7(15) . . ?
N1 C17 H17A 116.2 . . ?
C18 C17 H17A 116.2 . . ?
C17 C18 C19 117.1(13) . . ?
C17 C18 H18A 121.4 . . ?
C19 C18 H18A 121.4 . . ?
C18 C19 C20 119.5(13) . . ?
C18 C19 H19A 120.3 . . ?
C20 C19 H19A 120.3 . . ?
C19 C20 C25 117.8(14) . . ?
C19 C20 C21 122.5(14) . . ?
C25 C20 C21 119.7(12) . . ?
N1 C25 C20 121.5(10) . . ?
N1 C25 C24 118.7(8) . . ?
C20 C25 C24 119.8(10) . . ?
C22 C21 C20 120.4(12) . . ?
C22 C21 H21A 119.8 . . ?
C20 C21 H21A 119.8 . . ?
C21 C22 C23 121.8(14) . . ?
C21 C22 H22A 119.1 . . ?
C23 C22 H22A 119.1 . . ?
C24 C23 C26 115.3(11) . . ?
C24 C23 C22 120.2(13) . . ?
C26 C23 C22 124.4(13) . . ?
N2 C24 C23 123.5(10) . . ?
N2 C24 C25 118.5(8) . . ?
C23 C24 C25 118.0(9) . . ?
C27 C26 C23 121.4(11) . . ?
C27 C26 H26A 119.3 . . ?
C23 C26 H26A 119.3 . . ?
C26 C27 C28 120.2(13) . . ?
C26 C27 H27A 119.9 . . ?
C28 C27 H27A 119.9 . . ?
N2 C28 C27 121.2(12) . . ?
N2 C28 H28A 119.4 . . ?
C27 C28 H28A 119.4 . . ?
H1WA O1W H1WB 107.7 . . ?
F4 B1 F3 130(2) . . ?
F4 B1 F1 113.9(18) . . ?
F3 B1 F1 104.2(17) . . ?
F4 B1 F2 111.0(18) . . ?
F3 B1 F2 98.2(17) . . ?
F1 B1 F2 92.5(14) . . ?
F4' B1' F2' 118(2) . . ?
F4' B1' F1' 138(2) . . ?
F2' B1' F1' 101.0(19) . . ?
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 2.238(8) . yes
Ag1 N1 2.329(8) . yes
Ag1 P1 2.337(2) . yes
P1 C11 1.826(10) . yes
P1 C5 1.835(10) . yes
P1 C4 1.878(9) . yes
N1 C17 1.320(14) . ?
N1 C25 1.360(13) . ?
N2 C28 1.301(13) . ?
N2 C24 1.353(12) . ?
N3 C2 1.401(11) . ?
N3 C4 1.411(13) . ?
N3 H3B 0.8800 . ?
C1 C3 1.385(12) 3_756 ?
C1 C2 1.407(12) . ?
C1 H1A 0.9500 . ?
C2 C3 1.364(12) . ?
C3 C1 1.385(12) 3_756 ?
C3 H3A 0.9500 . ?
C4 H4B 0.9900 . ?
C4 H4A 0.9900 . ?
C5 C6 1.359(13) . ?
C5 C10 1.376(13) . ?
C6 C7 1.376(15) . ?
C6 H6A 0.9500 . ?
C7 C8 1.397(17) . ?
C7 H7A 0.9500 . ?
C8 C9 1.352(15) . ?
C8 H8A 0.9500 . ?
C9 C10 1.403(14) . ?
C9 H9A 0.9500 . ?
C10 H10A 0.9500 . ?
C11 C12 1.389(15) . ?
C11 C16 1.404(14) . ?
C12 C13 1.412(15) . ?
C12 H12A 0.9500 . ?
C13 C14 1.391(19) . ?
C13 H13A 0.9500 . ?
C14 C15 1.31(2) . ?
C14 H14A 0.9500 . ?
C15 C16 1.363(19) . ?
C15 H15A 0.9500 . ?
C16 H16A 0.9500 . ?
C17 C18 1.33(2) . ?
C17 H17A 0.9500 . ?
C18 C19 1.39(2) . ?
C18 H18A 0.9500 . ?
C19 C20 1.40(2) . ?
C19 H19A 0.9500 . ?
C20 C25 1.411(14) . ?
C20 C21 1.42(2) . ?
C25 C24 1.443(14) . ?
C21 C22 1.34(2) . ?
C21 H21A 0.9500 . ?
C22 C23 1.417(19) . ?
C22 H22A 0.9500 . ?
C23 C24 1.408(14) . ?
C23 C26 1.413(19) . ?
C26 C27 1.286(19) . ?
C26 H26A 0.9500 . ?
C27 C28 1.444(16) . ?
C27 H27A 0.9500 . ?
C28 H28A 0.9500 . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8500 . ?
B1 F4 1.34(2) . ?
B1 F3 1.37(3) . ?
B1 F1 1.49(2) . ?
B1 F2 1.54(2) . ?
B1' F4' 1.30(3) . ?
B1' F2' 1.46(3) . ?
B1' F1' 1.46(2) . ?
