#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:19:21 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179685 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/07/7000762.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_7000762
loop_
_publ_author_name
'García-Pacios, Vanesa'
'Arroyo, Marta'
'Antón, Noelia'
'Miguel, Daniel'
'Villafañe, Fernando'
_publ_section_title
;
 Non-covalent interactions at bis(pyrazole)silver(i) or -gold(i)
 cations
;
_journal_issue                   12
_journal_name_full               'Dalton Transactions'
_journal_page_first              2135
_journal_page_last               2141
_journal_paper_doi               10.1039/b820084j
_journal_year                    2009
_chemical_formula_sum            'C10 H16 Ag B F4 N4'
_chemical_formula_weight         386.95
_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                 95.881(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.486(10)
_cell_length_b                   15.850(11)
_cell_length_c                   7.112(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1512.2(19)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1050
_diffrn_reflns_av_sigmaI/netI    0.1099
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6492
_diffrn_reflns_theta_full        23.42
_diffrn_reflns_theta_max         23.42
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.410938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.700
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PRISM
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.228
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2172
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1576
_refine_ls_R_factor_gt           0.0848
_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)+(0.1321P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2006
_refine_ls_wR_factor_ref         0.2403
_reflns_number_gt                1144
_reflns_number_total             2172
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b820084j.txt
_cod_data_source_block           Compound_1b_(vg14a)
_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        1512.2(18)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7000762
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 0.77703(8) 0.78230(8) 0.21673(19) 0.0692(6) Uani 1 1 d . . .
N1 N 0.9320(7) 0.7651(7) 0.2551(18) 0.060(3) Uani 1 1 d . . .
N2 N 0.9769(8) 0.6893(7) 0.2726(17) 0.059(3) Uani 1 1 d . . .
H2 H 0.9457 0.6419 0.2664 0.070 Uiso 1 1 calc R . .
N3 N 0.6224(8) 0.7969(7) 0.1826(17) 0.056(3) Uani 1 1 d . . .
N4 N 0.5586(8) 0.7308(7) 0.1609(17) 0.055(3) Uani 1 1 d . . .
C11 C 1.0045(10) 0.8210(8) 0.2772(19) 0.051(4) Uani 1 1 d . . .
C12 C 1.0957(10) 0.7812(8) 0.301(2) 0.060(4) Uani 1 1 d . . .
H12 H 1.1582 0.8066 0.3145 0.072 Uiso 1 1 calc R . .
C13 C 1.0754(10) 0.6968(8) 0.301(2) 0.054(4) Uani 1 1 d . . .
C14 C 0.9845(12) 0.9151(9) 0.265(2) 0.081(5) Uani 1 1 d . . .
H14A H 1.0069 0.9369 0.1505 0.122 Uiso 1 1 calc R . .
H14B H 1.0196 0.9428 0.3717 0.122 Uiso 1 1 calc R . .
H14C H 0.9142 0.9251 0.2643 0.122 Uiso 1 1 calc R . .
C15 C 1.1415(12) 0.6195(9) 0.321(3) 0.087(6) Uani 1 1 d . . .
H15A H 1.1017 0.5707 0.3404 0.131 Uiso 1 1 calc R . .
H15B H 1.1907 0.6267 0.4273 0.131 Uiso 1 1 calc R . .
H15C H 1.1741 0.6122 0.2082 0.131 Uiso 1 1 calc R . .
C21 C 0.5627(10) 0.8646(8) 0.1777(19) 0.053(4) Uani 1 1 d . . .
C22 C 0.4637(11) 0.8404(9) 0.1499(19) 0.062(4) Uani 1 1 d . . .
H22 H 0.4084 0.8758 0.1387 0.074 Uiso 1 1 calc R . .
C23 C 0.4632(10) 0.7549(9) 0.142(2) 0.055(4) Uani 1 1 d . . .
C24 C 0.6086(15) 0.9536(10) 0.190(3) 0.102(7) Uani 1 1 d . . .
H24A H 0.6796 0.9493 0.2179 0.153 Uiso 1 1 calc R . .
H24B H 0.5814 0.9850 0.2880 0.153 Uiso 1 1 calc R . .
H24C H 0.5935 0.9821 0.0712 0.153 Uiso 1 1 calc R . .
C25 C 0.3802(11) 0.6919(11) 0.125(2) 0.078(5) Uani 1 1 d . . .
H25A H 0.3913 0.6514 0.0295 0.117 Uiso 1 1 calc R . .
H25B H 0.3181 0.7204 0.0916 0.117 Uiso 1 1 calc R . .
H25C H 0.3779 0.6636 0.2441 0.117 Uiso 1 1 calc R . .
B1 B 0.7544(12) 0.5435(12) 0.214(3) 0.064(5) Uani 1 1 d . . .
F1 F 0.8006(11) 0.5770(10) 0.0724(19) 0.164(6) Uani 1 1 d . . .
F2 F 0.6609(8) 0.5737(7) 0.1976(19) 0.130(4) Uani 1 1 d . . .
F3 F 0.7470(9) 0.4610(6) 0.206(2) 0.174(7) Uani 1 1 d . . .
F4 F 0.8115(10) 0.5695(8) 0.3662(18) 0.150(6) Uani 1 1 d . . .
H4 H 0.571(8) 0.676(7) 0.152(14) 0.03(3) Uiso 1 1 d . . .
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
_geom_angle_publ_flag
N3 Ag1 N1 178.7(5) . . ?
C11 N1 N2 105.5(10) . . ?
C11 N1 Ag1 130.3(10) . . ?
N2 N1 Ag1 124.1(8) . . ?
C13 N2 N1 111.6(10) . . ?
C21 N3 N4 104.1(11) . . ?
C21 N3 Ag1 133.1(9) . . ?
N4 N3 Ag1 122.8(8) . . ?
C23 N4 N3 112.6(11) . . ?
N1 C11 C12 110.5(11) . . ?
N1 C11 C14 121.9(13) . . ?
C12 C11 C14 127.5(13) . . ?
C13 C12 C11 105.8(12) . . ?
N2 C13 C12 106.6(11) . . ?
N2 C13 C15 120.8(12) . . ?
C12 C13 C15 132.6(13) . . ?
N3 C21 C22 110.6(12) . . ?
N3 C21 C24 119.7(14) . . ?
C22 C21 C24 129.7(13) . . ?
C23 C22 C21 106.4(12) . . ?
N4 C23 C22 106.3(12) . . ?
N4 C23 C25 121.6(14) . . ?
C22 C23 C25 132.1(14) . . ?
F3 B1 F4 112.5(15) . . ?
F3 B1 F2 106.6(14) . . ?
F4 B1 F2 115.1(18) . . ?
F3 B1 F1 113.3(19) . . ?
F4 B1 F1 102.3(15) . . ?
F2 B1 F1 107.1(15) . . ?
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 2.088(10) . ?
Ag1 N1 2.097(10) . ?
N1 C11 1.316(16) . ?
N1 N2 1.346(15) . ?
N2 C13 1.328(17) . ?
N3 C21 1.339(15) . ?
N3 N4 1.354(14) . ?
N4 C23 1.336(17) . ?
C11 C12 1.376(18) . ?
C11 C14 1.517(19) . ?
C12 C13 1.366(18) . ?
C13 C15 1.513(19) . ?
C21 C22 1.383(19) . ?
C21 C24 1.541(19) . ?
C22 C23 1.36(2) . ?
C23 C25 1.49(2) . ?
B1 F3 1.31(2) . ?
B1 F4 1.326(19) . ?
B1 F2 1.342(19) . ?
B1 F1 1.35(2) . ?
