#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:46:00 +0100 (vie 06 de nov de 2020) $
#$Revision: 258911 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/99/7059979.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_7059979
loop_
_publ_author_name
'Dias, H. V. Rasika'
'Palehepitiya Gamage, Chammi S.'
'Jayaratna, Naleen B.'
'Hettiarachchi, Champika V.'
_publ_section_title
;
 Mixed ligand complexes of silver(i) supported by highly fluorinated
 pyrazolates, and chelating and bridging N-heterocycles
;
_journal_issue                   39
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17079
_journal_page_last               17087
_journal_paper_doi               10.1039/D0NJ04007J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C44 H20 Ag4 F24 N12'
_chemical_formula_sum            'C44 H20 Ag4 F24 N12'
_chemical_formula_weight         1604.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-08-04
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-06 deposited with the CCDC.	2020-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.2390(10)
_cell_angle_beta                 95.6320(10)
_cell_angle_gamma                92.7350(10)
_cell_formula_units_Z            1
_cell_length_a                   9.2341(9)
_cell_length_b                   11.7296(11)
_cell_length_c                   11.7828(11)
_cell_measurement_reflns_used    5388
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.15
_cell_volume                     1209.0(2)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10688
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         1.822
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0474 before and 0.0331 after correction. The Ratio of minimum to maximum transmission is 0.8402. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.203
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0454P)²+1.0089P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0763
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4518
_reflns_number_total             5094
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04007j2.cif
_cod_data_source_block           dias905m
_cod_depositor_comments
'Adding full bibliography for 7059979--7059984.cif.'
_cod_database_code               7059979
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.950
_shelx_estimated_absorpt_t_min   0.845
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C9(H9), C11(H11), C12(H12), C13(H13), C18(H18), C19(H19), C20(H20),
 C21(H21), C22(H22)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.87937(2) 0.61532(2) 0.51086(2) 0.02202(8) Uani 1 1 d . . . . .
Ag2 Ag 0.87524(2) 0.65037(2) 0.78601(2) 0.02278(8) Uani 1 1 d . . . . .
F1 F 0.8308(2) 0.9379(2) 0.96909(17) 0.0365(5) Uani 1 1 d . . . . .
F2 F 0.6206(2) 0.84449(16) 0.95132(16) 0.0275(4) Uani 1 1 d . . . . .
F3 F 0.6362(2) 1.02639(16) 0.94443(17) 0.0311(4) Uani 1 1 d . . . . .
F4 F 0.6460(2) 0.98015(16) 0.46601(17) 0.0291(4) Uani 1 1 d . . . . .
F5 F 0.7581(2) 0.82086(18) 0.39643(17) 0.0315(4) Uani 1 1 d . . . . .
F6 F 0.5266(2) 0.80707(17) 0.40421(17) 0.0301(4) Uani 1 1 d . . . . .
F7 F 0.4749(2) 0.41967(19) 0.2069(2) 0.0461(6) Uani 1 1 d . . . . .
F8 F 0.6314(2) 0.57072(17) 0.27646(19) 0.0318(4) Uani 1 1 d . . . . .
F9 F 0.5009(3) 0.5172(3) 0.3934(2) 0.0561(7) Uani 1 1 d . . . . .
F10 F 1.0495(2) 0.90609(17) 0.78825(18) 0.0320(4) Uani 1 1 d . . . . .
F11 F 1.0647(2) 0.89748(18) 0.60538(18) 0.0348(5) Uani 1 1 d . . . . .
F12 F 1.2506(2) 0.96536(17) 0.73903(19) 0.0327(5) Uani 1 1 d . . . . .
N1 N 0.7447(3) 0.7607(2) 0.6059(2) 0.0217(5) Uani 1 1 d . . . . .
N2 N 0.7534(3) 0.7756(2) 0.7252(2) 0.0192(5) Uani 1 1 d . . . . .
N3 N 0.8125(3) 0.4359(2) 0.3883(2) 0.0211(5) Uani 1 1 d . . . . .
N4 N 1.1089(3) 0.6599(2) 0.6105(2) 0.0215(5) Uani 1 1 d . . . . .
N5 N 1.0777(3) 0.6313(2) 0.9059(2) 0.0194(5) Uani 1 1 d . . . . .
N6 N 0.8976(3) 0.4477(2) 0.7467(2) 0.0192(5) Uani 1 1 d . . . . .
C1 C 0.6807(3) 0.8561(3) 0.5875(3) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.6475(3) 0.9339(3) 0.6931(3) 0.0203(6) Uani 1 1 d . . . . .
H2 H 0.602620 1.007081 0.704863 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6955(3) 0.8796(3) 0.7779(3) 0.0200(6) Uani 1 1 d . . . . .
C4 C 0.6535(3) 0.8650(3) 0.4637(3) 0.0230(6) Uani 1 1 d . . . . .
C5 C 0.6964(3) 0.9215(3) 0.9086(3) 0.0213(6) Uani 1 1 d . . . . .
C6 C 0.6850(3) 0.3930(3) 0.3193(3) 0.0211(6) Uani 1 1 d . . . . .
C7 C 0.5747(3) 0.4752(3) 0.3009(3) 0.0247(7) Uani 1 1 d . . . . .
C8 C 1.1922(3) 0.7591(3) 0.6787(3) 0.0214(6) Uani 1 1 d . . . . .
C9 C 1.3234(3) 0.7302(3) 0.7250(3) 0.0234(6) Uani 1 1 d . . . . .
H9 H 1.400968 0.782676 0.775433 0.028 Uiso 1 1 calc R . . . .
C10 C 1.1395(4) 0.8806(3) 0.7023(3) 0.0247(7) Uani 1 1 d . . . . .
C11 C 0.8123(3) 0.3584(3) 0.6687(3) 0.0226(6) Uani 1 1 d . . . . .
H11 H 0.732913 0.377436 0.621820 0.027 Uiso 1 1 calc R . . . .
C12 C 0.8340(4) 0.2380(3) 0.6527(3) 0.0247(7) Uani 1 1 d . . . . .
H12 H 0.769772 0.176910 0.596752 0.030 Uiso 1 1 calc R . . . .
C13 C 0.9480(3) 0.2089(3) 0.7181(3) 0.0239(7) Uani 1 1 d . . . . .
H13 H 0.964359 0.127281 0.707655 0.029 Uiso 1 1 calc R . . . .
C14 C 1.0420(3) 0.3004(3) 0.8013(3) 0.0198(6) Uani 1 1 d . . . . .
C15 C 1.0121(3) 0.4198(3) 0.8121(3) 0.0180(6) Uani 1 1 d . . . . .
C16 C 1.1072(3) 0.5167(3) 0.8960(3) 0.0176(6) Uani 1 1 d . . . . .
C17 C 1.2278(3) 0.4897(3) 0.9646(3) 0.0195(6) Uani 1 1 d . . . . .
C18 C 1.3197(3) 0.5856(3) 1.0425(3) 0.0220(6) Uani 1 1 d . . . . .
H18 H 1.401946 0.570719 1.089685 0.026 Uiso 1 1 calc R . . . .
C19 C 1.2898(4) 0.7007(3) 1.0500(3) 0.0248(7) Uani 1 1 d . . . . .
H19 H 1.351526 0.766509 1.101547 0.030 Uiso 1 1 calc R . . . .
C20 C 1.1665(3) 0.7198(3) 0.9802(3) 0.0225(6) Uani 1 1 d . . . . .
H20 H 1.145870 0.799884 0.986576 0.027 Uiso 1 1 calc R . . . .
C21 C 1.1637(3) 0.2769(3) 0.8740(3) 0.0241(7) Uani 1 1 d . . . . .
H21 H 1.182250 0.196371 0.867444 0.029 Uiso 1 1 calc R . . . .
C22 C 1.2523(3) 0.3668(3) 0.9513(3) 0.0211(6) Uani 1 1 d . . . . .
H22 H 1.332524 0.348442 0.997889 0.025 Uiso 1 1 calc R . . . .
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'
Ag Ag -0.8971 1.1015 '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'
N N 0.0061 0.0033 '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 Ag2 64.65(7) . . ?
N1 Ag1 N4 106.19(9) . . ?
N3 Ag1 Ag2 116.96(7) . . ?
N3 Ag1 N1 130.45(9) . . ?
N3 Ag1 N4 120.74(9) . . ?
N4 Ag1 Ag2 68.89(7) . . ?
N2 Ag2 Ag1 67.08(7) . . ?
N2 Ag2 N5 144.08(9) . . ?
N2 Ag2 N6 141.86(9) . . ?
N5 Ag2 Ag1 122.09(6) . . ?
N5 Ag2 N6 73.53(9) . . ?
N6 Ag2 Ag1 88.24(6) . . ?
N2 N1 Ag1 112.54(18) . . ?
C1 N1 Ag1 138.9(2) . . ?
C1 N1 N2 106.7(2) . . ?
N1 N2 Ag2 115.55(18) . . ?
C3 N2 Ag2 135.7(2) . . ?
C3 N2 N1 108.1(2) . . ?
N4 N3 Ag1 121.53(19) 2_766 . ?
C6 N3 Ag1 129.8(2) . . ?
C6 N3 N4 107.5(2) . 2_766 ?
N3 N4 Ag1 115.95(19) 2_766 . ?
C8 N4 Ag1 137.2(2) . . ?
C8 N4 N3 106.7(2) . 2_766 ?
C16 N5 Ag2 114.9(2) . . ?
C20 N5 Ag2 126.4(2) . . ?
C20 N5 C16 118.7(3) . . ?
C11 N6 Ag2 127.5(2) . . ?
C11 N6 C15 118.1(3) . . ?
C15 N6 Ag2 114.39(19) . . ?
N1 C1 C2 111.6(3) . . ?
N1 C1 C4 119.7(3) . . ?
C2 C1 C4 128.7(3) . . ?
C1 C2 H2 128.4 . . ?
C1 C2 C3 103.3(3) . . ?
C3 C2 H2 128.4 . . ?
N2 C3 C2 110.4(3) . . ?
N2 C3 C5 120.0(3) . . ?
C2 C3 C5 129.6(3) . . ?
F4 C4 C1 110.7(3) . . ?
F5 C4 F4 107.4(3) . . ?
F5 C4 F6 106.6(2) . . ?
F5 C4 C1 112.7(3) . . ?
F6 C4 F4 105.9(2) . . ?
F6 C4 C1 113.1(3) . . ?
F1 C5 F2 105.1(2) . . ?
F1 C5 C3 113.7(3) . . ?
F2 C5 C3 113.3(2) . . ?
F3 C5 F1 106.6(2) . . ?
F3 C5 F2 106.2(2) . . ?
F3 C5 C3 111.5(3) . . ?
N3 C6 C7 120.6(3) . . ?
N3 C6 C9 111.0(3) . 2_766 ?
C9 C6 C7 128.4(3) 2_766 . ?
F7 C7 C6 110.8(3) . . ?
F8 C7 F7 105.7(2) . . ?
F8 C7 C6 113.2(3) . . ?
F9 C7 F7 106.4(3) . . ?
F9 C7 F8 106.1(3) . . ?
F9 C7 C6 114.2(3) . . ?
N4 C8 C9 111.3(3) . . ?
N4 C8 C10 122.0(3) . . ?
C9 C8 C10 126.6(3) . . ?
C6 C9 H9 128.3 2_766 . ?
C8 C9 C6 103.4(3) . 2_766 ?
C8 C9 H9 128.3 . . ?
F10 C10 C8 113.4(3) . . ?
F11 C10 F10 105.6(3) . . ?
F11 C10 C8 113.1(3) . . ?
F12 C10 F10 105.9(2) . . ?
F12 C10 F11 107.0(3) . . ?
F12 C10 C8 111.3(3) . . ?
N6 C11 H11 118.5 . . ?
N6 C11 C12 123.1(3) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(3) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.7(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C15 117.3(3) . . ?
C13 C14 C21 123.0(3) . . ?
C15 C14 C21 119.7(3) . . ?
N6 C15 C14 122.4(3) . . ?
N6 C15 C16 118.6(3) . . ?
C14 C15 C16 119.0(3) . . ?
N5 C16 C15 118.6(3) . . ?
N5 C16 C17 121.8(3) . . ?
C17 C16 C15 119.5(3) . . ?
C16 C17 C22 119.3(3) . . ?
C18 C17 C16 118.0(3) . . ?
C18 C17 C22 122.7(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(3) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.0(3) . . ?
C20 C19 H19 120.5 . . ?
N5 C20 C19 123.0(3) . . ?
N5 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
C14 C21 H21 119.4 . . ?
C22 C21 C14 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 119.4 . . ?
C21 C22 C17 121.3(3) . . ?
C21 C22 H22 119.4 . . ?
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 Ag2 3.1491(4) . ?
Ag1 N1 2.248(3) . ?
Ag1 N3 2.190(3) . ?
Ag1 N4 2.277(3) . ?
Ag2 N2 2.135(2) . ?
Ag2 N5 2.291(3) . ?
Ag2 N6 2.306(2) . ?
F1 C5 1.344(4) . ?
F2 C5 1.356(4) . ?
F3 C5 1.343(3) . ?
F4 C4 1.348(4) . ?
F5 C4 1.336(4) . ?
F6 C4 1.345(4) . ?
F7 C7 1.347(4) . ?
F8 C7 1.333(4) . ?
F9 C7 1.325(4) . ?
F10 C10 1.347(4) . ?
F11 C10 1.347(4) . ?
F12 C10 1.337(4) . ?
N1 N2 1.359(3) . ?
N1 C1 1.352(4) . ?
N2 C3 1.356(4) . ?
N3 N4 1.369(3) 2_766 ?
N3 C6 1.347(4) . ?
N4 C8 1.353(4) . ?
N5 C16 1.357(4) . ?
N5 C20 1.326(4) . ?
N6 C11 1.331(4) . ?
N6 C15 1.358(4) . ?
C1 C2 1.380(4) . ?
C1 C4 1.491(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(4) . ?
C3 C5 1.470(4) . ?
C6 C7 1.479(4) . ?
C6 C9 1.379(4) 2_766 ?
C8 C9 1.378(4) . ?
C8 C10 1.484(4) . ?
C9 H9 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.395(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.359(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.410(4) . ?
C14 C15 1.411(4) . ?
C14 C21 1.433(4) . ?
C15 C16 1.452(4) . ?
C16 C17 1.415(4) . ?
C17 C18 1.405(4) . ?
C17 C22 1.435(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.370(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.404(4) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.346(4) . ?
C22 H22 0.9500 . ?
