#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:12:37 +0100 (mar 22 de mar de 2016) $
#$Revision: 179098 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/60/4306081.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_4306081
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         'C9 H9 Ag N5, B F4 '
_chemical_formula_sum            'C9 H9 Ag B F4 N5'
_chemical_formula_weight         381.89
_chemical_name_common            Ag(Phdat)(BF4).solv
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           24
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2b 2c'
_symmetry_space_group_name_H-M   'I 21 21 21'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.017(5)
_cell_length_b                   12.231(5)
_cell_length_c                   12.402(5)
_cell_measurement_temperature    180(2)
_cell_volume                     1822.8(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX'
_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      180(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi-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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2192
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         2.34
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'program SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.629
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.137
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         2192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0554P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1067
_reflns_number_gt                1807
_reflns_number_total             2192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800997d_si_001_2.cif
_cod_data_source_block           compd2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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        1822.9(12)
_cod_database_code               4306081
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'x, -y, -z+1/2'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1, 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 0.0000 0.2500 0.03941(4) 0.02653(16) Uani 1 2 d S . .
C1 C 0.1709(5) 0.0597(4) 0.0453(7) 0.0438(17) Uani 1 1 d . . .
C2 C 0.2500 0.2248(7) 0.0000 0.039(2) Uani 1 2 d S . .
C3 C 0.2500 0.3416(7) 0.0000 0.0344(19) Uani 1 2 d S . .
C4 C 0.2110(5) 0.3989(4) 0.0885(6) 0.0374(14) Uani 1 1 d . . .
H4 H 0.1843 0.3602 0.1497 0.045 Uiso 1 1 calc R . .
C5 C 0.2107(5) 0.5144(4) 0.0885(6) 0.0478(18) Uani 1 1 d . . .
H5 H 0.1835 0.5534 0.1493 0.057 Uiso 1 1 calc R . .
C6 C 0.2500 0.5699(6) 0.0000 0.047(3) Uani 1 2 d S . .
H6 H 0.2500 0.6476 0.0000 0.056 Uiso 1 2 calc SR . .
N1 N 0.1592(4) 0.1711(3) 0.0386(5) 0.0326(10) Uani 1 1 d . . .
N2 N 0.2500 0.0015(5) 0.0000 0.048(2) Uani 1 2 d S . .
N3 N 0.0903(4) 0.0067(4) 0.0965(6) 0.0588(19) Uani 1 1 d . . .
H31 H 0.0910 -0.0651 0.0993 0.071 Uiso 1 1 calc R . .
H32 H 0.0362 0.0435 0.1277 0.071 Uiso 1 1 calc R . .
B1 B 0.0000 0.2500 0.3203(6) 0.0341(18) Uani 1 2 d S . .
F1 F 0.0111(4) 0.34189(18) 0.2589(3) 0.0420(8) Uani 1 1 d . . .
F2 F 0.1143(11) 0.2296(12) 0.3576(11) 0.069(4) Uani 0.50 1 d P . .
F3 F 0.0672(14) 0.2354(12) 0.4037(10) 0.077(5) Uani 0.50 1 d P . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ag1 0.0318(2) 0.01745(19) 0.0304(3) 0.000 0.000 -0.0031(3)
C1 0.052(3) 0.022(3) 0.057(5) 0.003(3) 0.035(4) 0.002(2)
C2 0.038(4) 0.056(7) 0.024(4) 0.000 0.010(4) 0.000
C3 0.034(4) 0.035(4) 0.034(5) 0.000 0.017(4) 0.000
C4 0.045(3) 0.023(2) 0.043(4) -0.007(2) 0.017(3) -0.011(2)
C5 0.054(4) 0.021(2) 0.068(5) -0.019(3) 0.027(4) -0.014(2)
C6 0.060(5) 0.016(4) 0.063(7) 0.000 0.027(5) 0.000
N1 0.046(3) 0.0206(17) 0.032(3) 0.001(2) 0.017(2) -0.0039(17)
N2 0.057(4) 0.017(3) 0.071(7) 0.000 0.038(4) 0.000
N3 0.067(3) 0.023(2) 0.087(5) 0.004(3) 0.053(4) 0.001(2)
B1 0.069(5) 0.020 0.013(3) 0.000 0.000 -0.034(5)
F1 0.080(2) 0.0156(10) 0.0299(16) 0.0031(10) 0.007(3) -0.0058(19)
F2 0.093(8) 0.024(5) 0.091(11) -0.008(7) -0.068(7) 0.019(5)
F3 0.161(13) 0.021(6) 0.048(7) -0.008(6) -0.048(7) -0.018(8)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
B B 0.0013 0.0007 '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'
C C 0.0033 0.0016 '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
_geom_angle_publ_flag
N1 Ag1 N1 179.5(3) . 2 ?
N2 C1 N3 117.9(5) . . ?
N2 C1 N1 125.9(5) . . ?
N3 C1 N1 116.0(5) . . ?
N1 C2 N1 122.3(7) . 4 ?
N1 C2 C3 118.8(4) . . ?
N1 C2 C3 118.8(4) 4 . ?
C4 C3 C4 119.2(8) . 4 ?
C4 C3 C2 120.4(4) . . ?
C4 C3 C2 120.4(4) 4 . ?
C3 C4 C5 120.5(6) . . ?
C6 C5 C4 119.5(6) . . ?
C5 C6 C5 120.8(7) 4 . ?
C2 N1 C1 114.7(5) . . ?
C2 N1 Ag1 120.0(4) . . ?
C1 N1 Ag1 122.6(3) . . ?
C1 N2 C1 114.3(7) 4 . ?
F3 B1 F3 77.3(14) . 2 ?
F3 B1 F1 112.6(7) . 2 ?
F3 B1 F1 119.2(6) 2 2 ?
F3 B1 F1 119.2(6) . . ?
F3 B1 F1 112.6(7) 2 . ?
F1 B1 F1 112.1(6) 2 . ?
F3 B1 F2 110.2(11) 2 . ?
F1 B1 F2 97.3(5) 2 . ?
F1 B1 F2 103.0(7) . . ?
F3 B1 F2 110.2(11) . 2 ?
F1 B1 F2 103.0(7) 2 2 ?
F1 B1 F2 97.3(5) . 2 ?
F2 B1 F2 143.3(13) . 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
Ag1 N1 2.142(4) . ?
Ag1 N1 2.142(4) 2 ?
C1 N2 1.314(6) . ?
C1 N3 1.327(7) . ?
C1 N1 1.373(6) . ?
C2 N1 1.361(6) . ?
C2 N1 1.361(6) 4 ?
C2 C3 1.429(12) . ?
C3 C4 1.384(7) . ?
C3 C4 1.384(7) 4 ?
C4 C5 1.413(7) . ?
C5 C6 1.374(8) . ?
C6 C5 1.374(8) 4 ?
N2 C1 1.314(6) 4 ?
B1 F3 1.325(15) . ?
B1 F3 1.325(15) 2 ?
B1 F1 1.364(5) 2 ?
B1 F1 1.364(5) . ?
B1 F2 1.471(12) . ?
B1 F2 1.471(12) 2 ?
F2 F3 0.807(19) . ?
F3 F3 1.65(3) 2 ?
