#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/00/74/7007438.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_7007438
loop_
_publ_author_name
'José Calhorda, Maria'
'Costa, Paulo J.'
'Crespo, Olga'
'Gimeno, M Concepción'
'Jones, Peter G.'
'Laguna, Antonio'
'Naranjo, Mar'
'Quintal, Susana'
'Shi, Yu-Jun'
'Villacampa, M. Dolores'
_publ_section_title
;
 Group 11 complexes with the bis(3,5-dimethylpyrazol-1-yl)methane
 ligand. How secondary bonds can influence the coordination environment
 of Ag(I): the role of coordinated water in [Ag2(mu-L)2(OH2)2](OTf)2.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4104
_journal_page_last               4113
_journal_paper_doi               10.1039/b605034d
_journal_year                    2006
_chemical_formula_sum            'C23 H32 Ag F3 N8 O3 S'
_chemical_formula_weight         665.50
_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                 112.878(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.8993(6)
_cell_length_b                   15.4860(6)
_cell_length_c                   14.2529(6)
_cell_measurement_reflns_used    8294
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      4.0
_cell_volume                     2826.5(2)
_computing_cell_refinement       'Crysalis RED'
_computing_data_collection       'Crysalis CCD'
_computing_data_reduction        'Crysalis RED'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.06
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device_type  'Xcalibur Oxford Diffraction'
_diffrn_measurement_method       'ω rotations 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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24203
_diffrn_reflns_theta_full        32.06
_diffrn_reflns_theta_max         32.06
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    0.847
_exptl_absorpt_correction_T_max  0.8489
_exptl_absorpt_correction_T_min  0.7022
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS; Area-Detector Absorption Correction. Bruker-AXS
within SAINT+ package, v. 6.02 (1999).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1360
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         8881
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0375P)²+1.7276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0778
_reflns_number_gt                7695
_reflns_number_total             8881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b605034d.txt
_cod_data_source_block           c60s
_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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007438
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 0.169070(10) 0.390384(8) 0.720954(9) 0.02040(4) Uani 1 1 d . . .
N1 N 0.20258(10) 0.47417(9) 0.86473(10) 0.0174(2) Uani 1 1 d . . .
N2 N 0.28057(10) 0.53460(8) 0.88518(10) 0.0160(2) Uani 1 1 d . . .
N3 N 0.35454(10) 0.52770(8) 0.75773(10) 0.0163(2) Uani 1 1 d . . .
N4 N 0.31497(10) 0.45149(9) 0.71117(10) 0.0180(2) Uani 1 1 d . . .
N5 N 0.04374(10) 0.33572(9) 0.58200(10) 0.0176(2) Uani 1 1 d . . .
N6 N -0.01205(10) 0.26438(9) 0.58694(10) 0.0161(2) Uani 1 1 d . . .
N7 N 0.10990(10) 0.18993(8) 0.73360(10) 0.0155(2) Uani 1 1 d . . .
N8 N 0.19027(10) 0.24486(9) 0.78504(10) 0.0173(2) Uani 1 1 d . . .
C1 C 0.21165(13) 0.44389(11) 0.95585(12) 0.0193(3) Uani 1 1 d . . .
C2 C 0.14087(15) 0.37421(12) 0.96429(15) 0.0261(3) Uani 1 1 d . . .
H2A H 0.0686 0.3879 0.9198 0.039 Uiso 1 1 calc R . .
H2B H 0.1468 0.3702 1.0349 0.039 Uiso 1 1 calc R . .
H2C H 0.1609 0.3189 0.9436 0.039 Uiso 1 1 calc R . .
C3 C 0.29394(13) 0.48545(11) 1.03424(12) 0.0214(3) Uani 1 1 d . . .
H3 H 0.3154 0.4762 1.1054 0.026 Uiso 1 1 calc R . .
C4 C 0.33738(12) 0.54257(10) 0.98709(12) 0.0186(3) Uani 1 1 d . . .
C5 C 0.42690(15) 0.60351(12) 1.03101(14) 0.0267(4) Uani 1 1 d . . .
H5A H 0.4869 0.5815 1.0183 0.040 Uiso 1 1 calc R . .
H5B H 0.4457 0.6087 1.1046 0.040 Uiso 1 1 calc R . .
H5C H 0.4069 0.6603 0.9990 0.040 Uiso 1 1 calc R . .
C6 C 0.29360(12) 0.57809(10) 0.80107(12) 0.0166(3) Uani 1 1 d . . .
H6A H 0.3287 0.6342 0.8250 0.020 Uiso 1 1 calc R . .
H6B H 0.2240 0.5899 0.7474 0.020 Uiso 1 1 calc R . .
C7 C 0.44719(12) 0.54739(11) 0.75076(12) 0.0178(3) Uani 1 1 d . . .
C8 C 0.50342(14) 0.63041(12) 0.78955(15) 0.0244(3) Uani 1 1 d . . .
H8A H 0.4592 0.6789 0.7533 0.037 Uiso 1 1 calc R . .
H8B H 0.5686 0.6312 0.7782 0.037 Uiso 1 1 calc R . .
H8C H 0.5193 0.6356 0.8626 0.037 Uiso 1 1 calc R . .
C9 C 0.46886(13) 0.47943(11) 0.69939(12) 0.0202(3) Uani 1 1 d . . .
H9 H 0.5287 0.4729 0.6833 0.024 Uiso 1 1 calc R . .
C10 C 0.38458(13) 0.42177(11) 0.67572(12) 0.0186(3) Uani 1 1 d . . .
C11 C 0.36411(15) 0.33988(12) 0.61557(14) 0.0259(3) Uani 1 1 d . . .
H11A H 0.3233 0.3006 0.6396 0.039 Uiso 1 1 calc R . .
H11B H 0.4307 0.3126 0.6244 0.039 Uiso 1 1 calc R . .
H11C H 0.3250 0.3528 0.5433 0.039 Uiso 1 1 calc R . .
C12 C 0.01449(13) 0.35279(11) 0.48269(12) 0.0191(3) Uani 1 1 d . . .
C13 C 0.06345(15) 0.42548(12) 0.44838(14) 0.0271(4) Uani 1 1 d . . .
H13A H 0.1042 0.4613 0.5071 0.041 Uiso 1 1 calc R . .
H13B H 0.0088 0.4606 0.3984 0.041 Uiso 1 1 calc R . .
H13C H 0.1096 0.4022 0.4172 0.041 Uiso 1 1 calc R . .
C14 C -0.06141(13) 0.29287(11) 0.42411(12) 0.0197(3) Uani 1 1 d . . .
H14 H -0.0951 0.2911 0.3520 0.024 Uiso 1 1 calc R . .
C15 C -0.07699(12) 0.23716(11) 0.49260(12) 0.0178(3) Uani 1 1 d . . .
C16 C -0.14992(14) 0.16289(12) 0.47636(13) 0.0248(3) Uani 1 1 d . . .
H16A H -0.1098 0.1101 0.5034 0.037 Uiso 1 1 calc R . .
H16B H -0.1912 0.1558 0.4033 0.037 Uiso 1 1 calc R . .
H16C H -0.1968 0.1739 0.5116 0.037 Uiso 1 1 calc R . .
C17 C 0.00600(11) 0.22653(10) 0.68559(11) 0.0161(3) Uani 1 1 d . . .
H17A H -0.0035 0.2715 0.7307 0.019 Uiso 1 1 calc R . .
H17B H -0.0464 0.1807 0.6770 0.019 Uiso 1 1 calc R . .
C18 C 0.14353(12) 0.10713(10) 0.73576(11) 0.0164(3) Uani 1 1 d . . .
C19 C 0.07260(14) 0.03306(11) 0.68689(13) 0.0228(3) Uani 1 1 d . . .
H19A H 0.0134 0.0333 0.7080 0.034 Uiso 1 1 calc R . .
H19B H 0.1111 -0.0213 0.7080 0.034 Uiso 1 1 calc R . .
H19C H 0.0468 0.0386 0.6127 0.034 Uiso 1 1 calc R . .
C20 C 0.25030(12) 0.10869(10) 0.79097(12) 0.0185(3) Uani 1 1 d . . .
H20 H 0.2969 0.0610 0.8064 0.022 Uiso 1 1 calc R . .
C21 C 0.27581(12) 0.19551(11) 0.81958(11) 0.0175(3) Uani 1 1 d . . .
C22 C 0.37986(13) 0.23572(12) 0.87973(13) 0.0231(3) Uani 1 1 d . . .
H22A H 0.4086 0.2608 0.8330 0.035 Uiso 1 1 calc R . .
H22B H 0.4277 0.1915 0.9217 0.035 Uiso 1 1 calc R . .
H22C H 0.3713 0.2811 0.9237 0.035 Uiso 1 1 calc R . .
S2 S 0.70544(3) 0.17403(2) 0.15515(3) 0.01727(7) Uani 1 1 d . . .
O1 O 0.72045(12) 0.10540(8) 0.22787(10) 0.0303(3) Uani 1 1 d . . .
O2 O 0.79389(10) 0.23013(10) 0.17385(11) 0.0330(3) Uani 1 1 d . . .
O3 O 0.60788(10) 0.21951(9) 0.12685(12) 0.0320(3) Uani 1 1 d . . .
C23 C 0.6912(2) 0.11646(13) 0.03922(16) 0.0384(5) Uani 1 1 d . . .
F1 F 0.77695(19) 0.07345(13) 0.05022(15) 0.0786(6) Uani 1 1 d . . .
F2 F 0.61253(18) 0.06007(11) 0.01564(11) 0.0728(6) Uani 1 1 d . . .
F3 F 0.67076(14) 0.17007(10) -0.03955(10) 0.0530(4) Uani 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'
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'
S S 0.1246 0.1234 '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
N5 Ag1 N4 120.41(5) . . y
N5 Ag1 N1 144.73(5) . . y
N4 Ag1 N1 86.80(5) . . y
N5 Ag1 N8 85.40(5) . . y
N4 Ag1 N8 115.42(5) . . y
N1 Ag1 N8 103.66(5) . . y
C1 N1 N2 105.27(13) . . ?
C1 N1 Ag1 124.94(11) . . ?
N2 N1 Ag1 116.11(9) . . ?
C4 N2 N1 111.72(13) . . ?
C4 N2 C6 129.34(13) . . ?
N1 N2 C6 118.92(13) . . ?
N4 N3 C7 111.87(13) . . ?
N4 N3 C6 118.73(12) . . ?
C7 N3 C6 129.29(14) . . ?
C10 N4 N3 105.57(13) . . ?
C10 N4 Ag1 132.02(11) . . ?
N3 N4 Ag1 121.88(9) . . ?
C12 N5 N6 105.60(13) . . ?
C12 N5 Ag1 132.40(11) . . ?
N6 N5 Ag1 121.53(9) . . ?
C15 N6 N5 111.75(13) . . ?
C15 N6 C17 129.00(13) . . ?
N5 N6 C17 119.21(12) . . ?
C18 N7 N8 111.83(12) . . ?
C18 N7 C17 130.43(13) . . ?
N8 N7 C17 117.73(12) . . ?
C21 N8 N7 105.43(13) . . ?
C21 N8 Ag1 129.47(10) . . ?
N7 N8 Ag1 115.14(9) . . ?
N1 C1 C3 110.54(14) . . ?
N1 C1 C2 120.88(15) . . ?
C3 C1 C2 128.57(15) . . ?
C4 C3 C1 106.29(14) . . ?
N2 C4 C3 106.17(14) . . ?
N2 C4 C5 123.21(15) . . ?
C3 C4 C5 130.61(15) . . ?
N2 C6 N3 112.56(12) . . ?
N3 C7 C9 105.96(14) . . ?
N3 C7 C8 122.56(14) . . ?
C9 C7 C8 131.41(15) . . ?
C7 C9 C10 106.15(14) . . ?
N4 C10 C9 110.43(14) . . ?
N4 C10 C11 120.34(15) . . ?
C9 C10 C11 129.16(15) . . ?
N5 C12 C14 110.25(14) . . ?
N5 C12 C13 120.38(15) . . ?
C14 C12 C13 129.35(15) . . ?
C15 C14 C12 106.22(14) . . ?
N6 C15 C14 106.17(14) . . ?
N6 C15 C16 122.79(14) . . ?
C14 C15 C16 131.00(15) . . ?
N7 C17 N6 112.31(12) . . ?
N7 C18 C20 106.23(13) . . ?
N7 C18 C19 123.60(14) . . ?
C20 C18 C19 130.17(15) . . ?
C18 C20 C21 105.95(14) . . ?
N8 C21 C20 110.56(14) . . ?
N8 C21 C22 119.69(15) . . ?
C20 C21 C22 129.75(15) . . ?
O3 S2 O1 114.79(9) . . ?
O3 S2 O2 113.52(9) . . ?
O1 S2 O2 115.86(9) . . ?
O3 S2 C23 103.13(11) . . ?
O1 S2 C23 103.06(9) . . ?
O2 S2 C23 104.30(10) . . ?
F1 C23 F3 107.5(2) . . ?
F1 C23 F2 108.2(2) . . ?
F3 C23 F2 108.0(2) . . ?
F1 C23 S2 111.39(17) . . ?
F3 C23 S2 111.81(14) . . ?
F2 C23 S2 109.77(17) . . ?
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 N5 2.2341(13) . y
Ag1 N4 2.2906(13) . y
Ag1 N1 2.3146(13) . y
Ag1 N8 2.4064(14) . y
N1 C1 1.340(2) . ?
N1 N2 1.3747(18) . ?
N2 C4 1.363(2) . ?
N2 C6 1.447(2) . ?
N3 N4 1.3609(18) . ?
N3 C7 1.3640(19) . ?
N3 C6 1.454(2) . ?
N4 C10 1.335(2) . ?
N5 C12 1.338(2) . ?
N5 N6 1.3672(18) . ?
N6 C15 1.3626(19) . ?
N6 C17 1.4525(19) . ?
N7 C18 1.361(2) . ?
N7 N8 1.3682(18) . ?
N7 C17 1.4515(19) . ?
N8 C21 1.336(2) . ?
C1 C3 1.406(2) . ?
C1 C2 1.496(2) . ?
C3 C4 1.383(2) . ?
C4 C5 1.492(2) . ?
C7 C9 1.381(2) . ?
C7 C8 1.494(2) . ?
C9 C10 1.406(2) . ?
C10 C11 1.495(2) . ?
C12 C14 1.409(2) . ?
C12 C13 1.493(2) . ?
C14 C15 1.381(2) . ?
C15 C16 1.491(2) . ?
C18 C20 1.383(2) . ?
C18 C19 1.496(2) . ?
C20 C21 1.410(2) . ?
C21 C22 1.500(2) . ?
S2 O3 1.4396(13) . ?
S2 O1 1.4419(14) . ?
S2 O2 1.4430(14) . ?
S2 C23 1.819(2) . ?
C23 F1 1.321(3) . ?
C23 F3 1.335(2) . ?
C23 F2 1.336(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11B O3 0.98 2.50 3.454(2) 164.5 4_566
C5 H5C O3 0.98 2.54 3.459(2) 156.6 3_666
C6 H6A O3 0.99 2.43 3.415(2) 172.4 3_666
C19 H19B O1 0.98 2.52 3.410(2) 151.0 3_656
C16 H16B O1 0.98 2.45 3.409(2) 167.3 1_455
