#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:26:27 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180429 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/98/7209828.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_7209828
loop_
_publ_author_name
'Pettinari, Claudio'
'Marchetti, Fabio'
'Orbisaglia, Serena'
'Pettinari, Riccardo'
'Ngoune, Jean'
'Gómez, Margarita'
'Santos, Carina'
'Álvarez, Eleuterio'
_publ_section_title
;
 Group 11 complexes with the bidentate di(1H-indazol-1-yl)methane and
 di(2H-indazol-2-yl)methane) ligands
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              3892
_journal_paper_doi               10.1039/c3ce40355f
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H12 Ag F3 N4 O2'
_chemical_formula_sum            'C17 H12 Ag F3 N4 O2'
_chemical_formula_weight         469.18
_chemical_name_systematic
;
?
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_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            8
_cell_length_a                   12.1082(3)
_cell_length_b                   12.1082(3)
_cell_length_c                   24.2726(7)
_cell_measurement_reflns_used    9976
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.60
_cell_measurement_theta_min      2.38
_cell_volume                     3558.57(16)
_computing_cell_refinement       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_collection       'APEX2 Software Suite (Bruker, 2007)'
_computing_data_reduction        'APEX2 Software Suite (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43786
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.88
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.183
_exptl_absorpt_correction_T_max  0.7893
_exptl_absorpt_correction_T_min  0.7034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
APEX2 Software Suite; Bruker 2005.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.046
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         5443
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0354
_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)+(0.0591P)²+2.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.0993
_reflns_number_gt                4978
_reflns_number_total             5443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40355f.txt
_cod_data_source_block           14
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_database_code               7209828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'x+1/2, -y+1/2, -z+3/4'
'y, x, -z'
'-y, -x, -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 0.27589(2) 0.89812(2) 0.746723(10) 0.03443(8) Uani 1 1 d . . .
F1A F 0.1251(6) 1.1930(6) 0.8634(3) 0.0671(16) Uani 0.50 1 d PDU A 1
F2A F -0.0115(5) 1.1071(5) 0.8471(2) 0.0519(12) Uani 0.50 1 d PDU A 1
F3A F 0.0088(5) 1.2256(5) 0.7856(2) 0.0532(13) Uani 0.50 1 d PDU A 1
F1B F 0.0594(9) 1.1505(9) 0.8653(4) 0.109(3) Uani 0.50 1 d PDU A 2
F2B F -0.0474(7) 1.0914(7) 0.8209(4) 0.090(2) Uani 0.50 1 d PDU A 2
F3B F 0.0462(5) 1.2492(5) 0.7987(2) 0.0493(13) Uani 0.50 1 d PDU A 2
O1 O 0.1481(3) 0.9801(2) 0.80400(11) 0.0435(6) Uani 1 1 d . . .
O2 O 0.1815(3) 1.1161(2) 0.74333(11) 0.0465(6) Uani 1 1 d . . .
N1 N 0.3783(2) 0.7705(2) 0.79282(10) 0.0266(5) Uani 1 1 d . . .
N2 N 0.3580(2) 0.7237(2) 0.84269(9) 0.0251(4) Uani 1 1 d . . .
N3 N 0.3314(2) 0.9001(2) 0.65841(10) 0.0255(4) Uani 1 1 d . . .
N4 N 0.1800(2) 0.6785(2) 0.88076(10) 0.0250(5) Uani 1 1 d . . .
C1 C 0.4307(3) 0.6447(3) 0.85675(14) 0.0305(6) Uani 1 1 d . . .
H1 H 0.4314 0.6027 0.8898 0.037 Uiso 1 1 calc R . .
C2 C 0.5050(2) 0.6370(3) 0.81290(13) 0.0274(6) Uani 1 1 d . . .
C3 C 0.5983(3) 0.5701(3) 0.80186(14) 0.0346(6) Uani 1 1 d . . .
H3 H 0.6226 0.5156 0.8273 0.041 Uiso 1 1 calc R . .
C4 C 0.6523(3) 0.5871(3) 0.75278(16) 0.0381(7) Uani 1 1 d . . .
H4 H 0.7142 0.5422 0.7440 0.046 Uiso 1 1 calc R . .
C5 C 0.6185(3) 0.6694(3) 0.71498(14) 0.0374(7) Uani 1 1 d . . .
H5 H 0.6596 0.6800 0.6821 0.045 Uiso 1 1 calc R . .
C6 C 0.5283(3) 0.7337(3) 0.72477(13) 0.0349(7) Uani 1 1 d . . .
H6 H 0.5051 0.7879 0.6990 0.042 Uiso 1 1 calc R . .
C7 C 0.4703(2) 0.7168(3) 0.77463(11) 0.0261(5) Uani 1 1 d . . .
C8 C 0.2658(3) 0.7608(2) 0.87623(12) 0.0287(6) Uani 1 1 d . . .
H8A H 0.2931 0.7795 0.9135 0.034 Uiso 1 1 calc R . .
H8B H 0.2344 0.8288 0.8598 0.034 Uiso 1 1 calc R . .
C9 C 0.3921(3) 0.8316(3) 0.57721(12) 0.0320(6) Uani 1 1 d . . .
H9 H 0.3985 0.7846 0.5460 0.038 Uiso 1 1 calc R . .
C10 C 0.4544(3) 0.9259(3) 0.58789(13) 0.0308(6) Uani 1 1 d . . .
C11 C 0.5373(4) 0.9844(3) 0.55953(18) 0.0464(10) Uani 1 1 d . . .
H11 H 0.5649 0.9594 0.5251 0.056 Uiso 1 1 calc R . .
C12 C 0.5762(3) 1.0787(3) 0.5836(2) 0.0501(11) Uani 1 1 d . . .
H12 H 0.6322 1.1197 0.5653 0.060 Uiso 1 1 calc R . .
C13 C 0.5364(3) 1.1169(3) 0.63440(19) 0.0433(9) Uani 1 1 d . . .
H13 H 0.5670 1.1824 0.6496 0.052 Uiso 1 1 calc R . .
C14 C 0.4554(3) 1.0635(3) 0.66268(15) 0.0342(7) Uani 1 1 d . . .
H14 H 0.4287 1.0908 0.6969 0.041 Uiso 1 1 calc R . .
C15 C 0.4129(2) 0.9661(3) 0.63910(11) 0.0258(5) Uani 1 1 d . . .
C16 C 0.1359(3) 1.0737(3) 0.78375(15) 0.0393(8) Uani 1 1 d . A .
C17 C 0.0581(6) 1.1493(5) 0.8164(2) 0.085(2) Uani 1 1 d 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'
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
N3 Ag1 N1 108.26(9) . .
N3 Ag1 O1 140.52(9) . .
N1 Ag1 O1 111.21(9) . .
N3 Ag1 Ag1 105.65(7) . 8_666
N1 Ag1 Ag1 83.07(6) . 8_666
O1 Ag1 Ag1 78.34(8) . 8_666
C16 O1 Ag1 103.5(2) . .
N2 N1 C7 103.7(2) . .
N2 N1 Ag1 128.48(19) . .
C7 N1 Ag1 127.59(19) . .
C1 N2 N1 113.8(3) . .
C1 N2 C8 125.6(3) . .
N1 N2 C8 120.6(2) . .
C15 N3 N4 104.1(2) . 8_666
C15 N3 Ag1 123.7(2) . .
N4 N3 Ag1 129.1(2) 8_666 .
C9 N4 N3 113.6(3) 8_666 8_666
C9 N4 C8 125.1(3) 8_666 .
N3 N4 C8 121.3(2) 8_666 .
N2 C1 C2 106.1(3) . .
N2 C1 H1 127.0 . .
C2 C1 H1 127.0 . .
C1 C2 C7 105.3(3) . .
C1 C2 C3 134.2(3) . .
C7 C2 C3 120.5(3) . .
C4 C3 C2 117.3(3) . .
C4 C3 H3 121.4 . .
C2 C3 H3 121.4 . .
C3 C4 C5 122.0(3) . .
C3 C4 H4 119.0 . .
C5 C4 H4 119.0 . .
C6 C5 C4 121.4(3) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 117.7(3) . .
C5 C6 H6 121.1 . .
C7 C6 H6 121.1 . .
N1 C7 C2 111.0(3) . .
N1 C7 C6 127.9(3) . .
C2 C7 C6 121.1(3) . .
N4 C8 N2 112.4(2) . .
N4 C8 H8A 109.1 . .
N2 C8 H8A 109.1 . .
N4 C8 H8B 109.1 . .
N2 C8 H8B 109.1 . .
H8A C8 H8B 107.9 . .
N4 C9 C10 106.9(3) 8_666 .
N4 C9 H9 126.5 8_666 .
C10 C9 H9 126.5 . .
C9 C10 C11 135.0(3) . .
C9 C10 C15 104.5(3) . .
C11 C10 C15 120.4(3) . .
C12 C11 C10 117.2(4) . .
C12 C11 H11 121.4 . .
C10 C11 H11 121.4 . .
C11 C12 C13 122.2(4) . .
C11 C12 H12 118.9 . .
C13 C12 H12 118.9 . .
C14 C13 C12 122.3(4) . .
C14 C13 H13 118.9 . .
C12 C13 H13 118.9 . .
C13 C14 C15 117.2(3) . .
C13 C14 H14 121.4 . .
C15 C14 H14 121.4 . .
N3 C15 C14 128.3(3) . .
N3 C15 C10 110.9(3) . .
C14 C15 C10 120.7(3) . .
O2 C16 O1 129.7(4) . .
O2 C16 C17 115.9(4) . .
O1 C16 C17 114.3(3) . .
F1B C17 F2A 53.9(6) . .
F1B C17 F3B 108.8(7) . .
F2A C17 F3B 120.7(6) . .
F1B C17 F3A 124.0(7) . .
F2A C17 F3A 108.6(6) . .
F1B C17 F2B 86.7(7) . .
F3B C17 F2B 112.1(6) . .
F3A C17 F2B 89.0(6) . .
F2A C17 F1A 93.2(5) . .
F3B C17 F1A 89.0(6) . .
F3A C17 F1A 115.3(6) . .
F2B C17 F1A 125.9(5) . .
F1B C17 C16 121.1(7) . .
F2A C17 C16 118.9(5) . .
F3B C17 C16 117.1(4) . .
F3A C17 C16 113.5(4) . .
F2B C17 C16 106.8(6) . .
F1A C17 C16 105.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N3 2.247(2) .
Ag1 N1 2.275(3) .
Ag1 O1 2.305(3) .
Ag1 Ag1 2.9840(5) 8_666
F1A C17 1.496(9) .
F2A C17 1.235(7) .
F3A C17 1.331(7) .
F1B C17 1.187(10) .
F2B C17 1.462(10) .
F3B C17 1.292(7) .
O1 C16 1.244(5) .
O2 C16 1.237(4) .
N1 N2 1.360(3) .
N1 C7 1.362(4) .
N2 C1 1.344(4) .
N2 C8 1.453(4) .
N3 C15 1.353(4) .
N3 N4 1.364(4) 8_666
N4 C9 1.339(4) 8_666
N4 N3 1.364(4) 8_666
N4 C8 1.444(4) .
C1 C2 1.397(4) .
C1 H1 0.9500 .
C2 C7 1.405(4) .
C2 C3 1.415(4) .
C3 C4 1.374(5) .
C3 H3 0.9500 .
C4 C5 1.415(5) .
C4 H4 0.9500 .
C5 C6 1.363(5) .
C5 H5 0.9500 .
C6 C7 1.414(4) .
C6 H6 0.9500 .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 N4 1.339(4) 8_666
C9 C10 1.393(5) .
C9 H9 0.9500 .
C10 C11 1.407(5) .
C10 C15 1.426(4) .
C11 C12 1.367(6) .
C11 H11 0.9500 .
C12 C13 1.403(7) .
C12 H12 0.9500 .
C13 C14 1.361(5) .
C13 H13 0.9500 .
C14 C15 1.408(5) .
C14 H14 0.9500 .
C16 C17 1.534(6) .
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
N3 Ag1 O1 C16 -30.7(3) . .
N1 Ag1 O1 C16 151.0(3) . .
Ag1 Ag1 O1 C16 -131.2(3) 8_666 .
N3 Ag1 N1 N2 -163.7(2) . .
O1 Ag1 N1 N2 15.2(3) . .
Ag1 Ag1 N1 N2 -59.4(2) 8_666 .
N3 Ag1 N1 C7 10.6(3) . .
O1 Ag1 N1 C7 -170.5(2) . .
Ag1 Ag1 N1 C7 114.9(2) 8_666 .
C7 N1 N2 C1 0.0(3) . .
Ag1 N1 N2 C1 175.4(2) . .
C7 N1 N2 C8 178.9(3) . .
Ag1 N1 N2 C8 -5.8(4) . .
N1 Ag1 N3 C15 -90.0(2) . .
O1 Ag1 N3 C15 91.7(3) . .
Ag1 Ag1 N3 C15 -177.7(2) 8_666 .
N1 Ag1 N3 N4 66.8(3) . 8_666
O1 Ag1 N3 N4 -111.5(3) . 8_666
Ag1 Ag1 N3 N4 -20.9(3) 8_666 8_666
N1 N2 C1 C2 -0.6(4) . .
C8 N2 C1 C2 -179.4(3) . .
N2 C1 C2 C7 0.9(3) . .
N2 C1 C2 C3 -179.0(3) . .
C1 C2 C3 C4 -179.9(4) . .
C7 C2 C3 C4 0.2(5) . .
C2 C3 C4 C5 1.3(5) . .
C3 C4 C5 C6 -2.1(6) . .
C4 C5 C6 C7 1.1(6) . .
N2 N1 C7 C2 0.6(3) . .
Ag1 N1 C7 C2 -174.8(2) . .
N2 N1 C7 C6 -179.4(3) . .
Ag1 N1 C7 C6 5.3(5) . .
C1 C2 C7 N1 -1.0(3) . .
C3 C2 C7 N1 179.0(3) . .
C1 C2 C7 C6 179.0(3) . .
C3 C2 C7 C6 -1.1(5) . .
C5 C6 C7 N1 -179.6(3) . .
C5 C6 C7 C2 0.4(5) . .
C9 N4 C8 N2 96.9(3) 8_666 .
N3 N4 C8 N2 -84.9(3) 8_666 .
C1 N2 C8 N4 -69.7(4) . .
N1 N2 C8 N4 111.6(3) . .
N4 C9 C10 C11 -176.9(4) 8_666 .
N4 C9 C10 C15 -0.1(4) 8_666 .
C9 C10 C11 C12 177.4(4) . .
C15 C10 C11 C12 1.0(6) . .
C10 C11 C12 C13 0.0(7) . .
C11 C12 C13 C14 -0.8(7) . .
C12 C13 C14 C15 0.6(6) . .
N4 N3 C15 C14 178.4(3) 8_666 .
Ag1 N3 C15 C14 -19.9(4) . .
N4 N3 C15 C10 -0.6(3) 8_666 .
Ag1 N3 C15 C10 161.1(2) . .
C13 C14 C15 N3 -178.5(3) . .
C13 C14 C15 C10 0.4(5) . .
C9 C10 C15 N3 0.5(4) . .
C11 C10 C15 N3 177.8(3) . .
C9 C10 C15 C14 -178.6(3) . .
C11 C10 C15 C14 -1.3(5) . .
Ag1 O1 C16 O2 -1.2(6) . .
Ag1 O1 C16 C17 -176.8(4) . .
O2 C16 C17 F1B -136.3(9) . .
O1 C16 C17 F1B 39.9(11) . .
O2 C16 C17 F2A 160.6(6) . .
O1 C16 C17 F2A -23.2(9) . .
O2 C16 C17 F3B 0.7(9) . .
O1 C16 C17 F3B 177.0(6) . .
O2 C16 C17 F3A 30.9(8) . .
O1 C16 C17 F3A -152.8(6) . .
O2 C16 C17 F2B 127.3(5) . .
O1 C16 C17 F2B -56.5(7) . .
O2 C16 C17 F1A -96.5(5) . .
O1 C16 C17 F1A 79.7(6) . .
