#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:12:37 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306080.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_4306080
loop_
_publ_author_name
'Blanca R. Manzano'
'Félix A. Jalón'
'M. Laura Soriano'
'M. Carmen Carrión'
'M. Pilar Carranza'
'Kurt Mereiter'
'Ana M. Rodríguez'
'Antonio de la Hoz'
'Ana Sánchez-Migallón'
_publ_contact_author
;
Blanca R. Manzano
Departamento de Química Inórganica, Orgánica y Bioquímica
Facultad de Químicas
Universidad Castilla La Mancha
13071-Ciudad Real 
Spain
;
_publ_contact_author_email       Blanca.Manzano@uclm.es
_publ_contact_author_fax         '+34 926 295318'
_publ_contact_author_phone       '+34 926 295300'
_publ_section_title
;
Anion-Dependent Self-Assembly of Silver(I) and Diaminotriazines to
Coordination Polymers: Non-Covalent Bonds and Role Interchange between
Silver and Hydrogen Bonds
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8957
_journal_page_last               8971
_journal_paper_doi               10.1021/ic800997d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C18 H20 Ag3 N10 O, 2(C3 H6 O), 3(B F4)'
_chemical_formula_sum            'C24 H32 Ag3 B3 F12 N10 O3'
_chemical_formula_weight         1092.64
_chemical_name_common            '1340 Blanca Ag-paper compound 7'
_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                 109.3380(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.5390(6)
_cell_length_b                   13.8679(4)
_cell_length_c                   11.7781(3)
_cell_measurement_reflns_used    9065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.29
_cell_volume                     3627.88(17)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT, SADABS, XPREP'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31036
_diffrn_reflns_theta_full        29.95
_diffrn_reflns_theta_max         29.95
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2136
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.740
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5254
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0308
_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)+(0.0363P)²+16.4069P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0863
_reflns_number_gt                4318
_reflns_number_total             5254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800997d_si_001_1.cif
_cod_data_source_block           compd7
_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_database_code               4306080
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
Ag1 Ag 0.412068(9) -0.082726(16) 0.734627(18) 0.02172(6) Uani 1 1 d . . .
Ag2 Ag 0.2500 0.2500 0.5000 0.02271(8) Uani 1 2 d S . .
O1 O 0.5000 -0.1816(2) 0.7500 0.0276(6) Uani 1 2 d SD . .
H1 H 0.493(2) -0.222(2) 0.701(3) 0.041 Uiso 1 1 d D . .
N1 N 0.37380(10) 0.00773(16) 0.5686(2) 0.0184(4) Uani 1 1 d . . .
N2 N 0.32628(10) 0.15758(17) 0.5044(2) 0.0192(4) Uani 1 1 d . . .
N3 N 0.39161(10) 0.09163(17) 0.4070(2) 0.0198(4) Uani 1 1 d . . .
N4 N 0.43116(12) -0.0595(2) 0.4656(2) 0.0257(5) Uani 1 1 d D . .
H4A H 0.4463(16) -0.058(3) 0.415(3) 0.031 Uiso 1 1 d D . .
H4B H 0.4271(18) -0.1099(18) 0.493(3) 0.031 Uiso 1 1 d D . .
N5 N 0.35103(13) 0.2441(2) 0.3613(3) 0.0284(5) Uani 1 1 d D . .
H5A H 0.3668(17) 0.254(3) 0.313(3) 0.034 Uiso 1 1 d D . .
H5B H 0.3363(18) 0.289(2) 0.381(4) 0.034 Uiso 1 1 d D . .
C1 C 0.39830(12) 0.0143(2) 0.4792(2) 0.0190(5) Uani 1 1 d . . .
C2 C 0.35736(12) 0.1640(2) 0.4251(2) 0.0201(5) Uani 1 1 d . . .
C3 C 0.33699(11) 0.07919(19) 0.5745(2) 0.0177(5) Uani 1 1 d . . .
C4 C 0.30441(12) 0.0701(2) 0.6620(2) 0.0205(5) Uani 1 1 d . . .
C5 C 0.27495(13) -0.0166(2) 0.6676(3) 0.0247(5) Uani 1 1 d . . .
H5 H 0.2769 -0.0692 0.6174 0.030 Uiso 1 1 calc R . .
C6 C 0.24278(14) -0.0250(3) 0.7473(3) 0.0319(7) Uani 1 1 d . . .
H6 H 0.2221 -0.0833 0.7507 0.038 Uiso 1 1 calc R . .
C7 C 0.24082(14) 0.0516(3) 0.8221(3) 0.0341(7) Uani 1 1 d . . .
H7 H 0.2189 0.0454 0.8764 0.041 Uiso 1 1 calc R . .
C8 C 0.27083(14) 0.1376(3) 0.8181(3) 0.0309(7) Uani 1 1 d . . .
H8 H 0.2698 0.1894 0.8702 0.037 Uiso 1 1 calc R . .
C9 C 0.30238(13) 0.1473(2) 0.7370(3) 0.0252(6) Uani 1 1 d . . .
H9 H 0.3224 0.2060 0.7329 0.030 Uiso 1 1 calc R . .
O2 O 0.33568(11) 0.38875(18) 0.5375(3) 0.0380(6) Uani 1 1 d . . .
C31 C 0.41237(16) 0.4141(3) 0.7252(3) 0.0371(7) Uani 1 1 d . . .
H31A H 0.3799 0.4007 0.7579 0.056 Uiso 1 1 calc R . .
H31B H 0.4294 0.4779 0.7520 0.056 Uiso 1 1 calc R . .
H31C H 0.4439 0.3651 0.7540 0.056 Uiso 1 1 calc R . .
C32 C 0.38785(15) 0.4118(2) 0.5908(3) 0.0331(7) Uani 1 1 d . . .
C33 C 0.43054(19) 0.4361(3) 0.5248(4) 0.0493(10) Uani 1 1 d . . .
H33A H 0.4594 0.3833 0.5341 0.074 Uiso 1 1 calc R . .
H33B H 0.4522 0.4956 0.5579 0.074 Uiso 1 1 calc R . .
H33C H 0.4079 0.4453 0.4392 0.074 Uiso 1 1 calc R . .
B1 B 0.3790(2) -0.3036(3) 0.5739(4) 0.0405(9) Uani 1 1 d . A 1
F1 F 0.34785(14) -0.22371(19) 0.5950(3) 0.0441(7) Uani 0.848(5) 1 d P A 1
F2 F 0.34491(15) -0.3624(2) 0.4894(3) 0.0564(9) Uani 0.848(5) 1 d P A 1
F3 F 0.40059(13) -0.34837(19) 0.6850(2) 0.0556(7) Uani 1 1 d . A 1
F4 F 0.42900(13) -0.2680(2) 0.5438(2) 0.0461(8) Uani 0.848(5) 1 d P A 1
F1' F 0.3737(6) -0.2108(9) 0.5536(12) 0.029(3) Uiso 0.152(5) 1 d P A 2
F2' F 0.3856(9) -0.3548(14) 0.4763(17) 0.058(5) Uiso 0.152(5) 1 d P A 2
F4' F 0.2987(7) -0.3195(11) 0.5025(13) 0.043(4) Uiso 0.152(5) 1 d P A 2
B2 B 0.5000 0.1586(4) 0.7500 0.0328(11) Uani 1 2 d S . .
F5 F 0.44327(18) 0.1679(3) 0.7670(4) 0.0358(9) Uani 0.50 1 d P . .
F6 F 0.4886(3) 0.2030(4) 0.6307(4) 0.0460(11) Uani 0.50 1 d P . .
F7 F 0.5000 0.0584(2) 0.7500 0.099(2) Uani 1 2 d S . .
F8 F 0.5436(2) 0.1966(3) 0.8293(4) 0.0449(12) Uani 0.50 1 d P . .
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'
O O 0.0106 0.0060 '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
N3 Ag1 N1 132.49(8) 6_556 . ?
N3 Ag1 O1 109.49(6) 6_556 . ?
N1 Ag1 O1 117.68(6) . . ?
N2 Ag2 N2 180.00(12) . 7_556 ?
Ag1 O1 Ag1 111.61(12) 2_656 . ?
Ag1 O1 H1 116(3) 2_656 . ?
Ag1 O1 H1 112(3) . . ?
C3 N1 C1 116.1(2) . . ?
C3 N1 Ag1 116.73(18) . . ?
C1 N1 Ag1 124.07(18) . . ?
C3 N2 C2 116.2(2) . . ?
C3 N2 Ag2 118.36(18) . . ?
C2 N2 Ag2 124.41(18) . . ?
C1 N3 C2 116.4(2) . . ?
C1 N3 Ag1 120.91(18) . 6 ?
C2 N3 Ag1 120.25(18) . 6 ?
C1 N4 H4A 120(3) . . ?
C1 N4 H4B 119(3) . . ?
H4A N4 H4B 118(4) . . ?
C2 N5 H5A 124(3) . . ?
C2 N5 H5B 119(3) . . ?
H5A N5 H5B 116(4) . . ?
N4 C1 N3 119.3(3) . . ?
N4 C1 N1 117.2(3) . . ?
N3 C1 N1 123.4(2) . . ?
N5 C2 N3 119.8(2) . . ?
N5 C2 N2 117.3(2) . . ?
N3 C2 N2 122.9(2) . . ?
N1 C3 N2 124.4(2) . . ?
N1 C3 C4 117.9(2) . . ?
N2 C3 C4 117.7(2) . . ?
C9 C4 C5 120.4(3) . . ?
C9 C4 C3 120.6(3) . . ?
C5 C4 C3 119.0(3) . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.6(3) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 119.7(3) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C8 C9 C4 119.7(3) . . ?
C8 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C32 C31 121.3(3) . . ?
O2 C32 C33 121.6(4) . . ?
C31 C32 C33 117.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
F1 B1 F2 113.4(4) . . ?
F1 B1 F3 103.7(3) . . ?
F1 B1 F4 107.2(3) . . ?
F2 B1 F3 112.0(3) . . ?
F2 B1 F4 111.6(3) . . ?
F3 B1 F4 108.4(4) . . ?
F5 B2 F6 102.3(3) . . ?
F5 B2 F7 95.2(3) . . ?
F5 B2 F8 115.7(4) . . ?
F6 B2 F7 114.6(3) . . ?
F6 B2 F8 112.4(4) . . ?
F7 B2 F8 114.9(3) . . ?
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 N3 2.240(2) 6_556 ?
Ag1 N1 2.246(2) . ?
Ag1 O1 2.4387(18) . ?
Ag2 N2 2.193(2) . ?
Ag2 N2 2.193(2) 7_556 ?
O1 Ag1 2.4387(18) 2_656 ?
O1 H1 0.787(18) . ?
N1 C3 1.333(3) . ?
N1 C1 1.360(3) . ?
N2 C3 1.338(3) . ?
N2 C2 1.367(3) . ?
N3 C1 1.346(4) . ?
N3 C2 1.348(3) . ?
N3 Ag1 2.240(2) 6 ?
N4 C1 1.323(4) . ?
N4 H4A 0.787(18) . ?
N4 H4B 0.787(18) . ?
N5 C2 1.321(4) . ?
N5 H5A 0.787(18) . ?
N5 H5B 0.787(18) . ?
C3 C4 1.480(4) . ?
C4 C9 1.399(4) . ?
C4 C5 1.400(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.395(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(4) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
O2 C32 1.222(4) . ?
C31 C32 1.495(5) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.499(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
B1 F1 1.395(5) . ?
B1 F2 1.330(5) . ?
B1 F3 1.385(5) . ?
B1 F4 1.425(5) . ?
B2 F5 1.420(4) . ?
B2 F7 1.391(6) . ?
B2 F6 1.475(5) . ?
B2 F8 1.253(4) . ?
