#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:46:00 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059983.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_7059983
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 H16 Ag4 Br4 F24 N12'
_chemical_formula_sum            'C44 H16 Ag4 Br4 F24 N12'
_chemical_formula_weight         1919.81
_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                114.407(2)
_cell_angle_beta                 108.836(2)
_cell_angle_gamma                96.696(2)
_cell_formula_units_Z            1
_cell_length_a                   11.344(2)
_cell_length_b                   11.818(2)
_cell_length_c                   11.899(2)
_cell_measurement_reflns_used    7164
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.20
_cell_volume                     1315.7(4)
_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 0.994
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_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            11283
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         1.977
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.639
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.1030 before and 0.0371 after correction. The Ratio of minimum to maximum transmission is 0.7022. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         2.559
_refine_diff_density_min         -1.482
_refine_diff_density_rms         0.218
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0408
_refine_ls_R_factor_gt           0.0378
_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)+(0.0777P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1057
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4849
_reflns_number_total             5329
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04007j2.cif
_cod_data_source_block           dias906m
_cod_depositor_comments
'Adding full bibliography for 7059979--7059984.cif.'
_cod_database_code               7059983
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 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 0.58691(2) 0.38333(3) 0.47340(3) 0.01896(10) Uani 1 1 d . . . . .
Ag2 Ag 0.83402(3) 0.62075(2) 0.68161(3) 0.02117(11) Uani 1 1 d . . . . .
Br1 Br 1.08888(3) 0.18742(3) 0.56382(4) 0.01985(11) Uani 1 1 d . . . . .
Br2 Br 0.66693(4) 0.62437(4) 1.07542(4) 0.02459(12) Uani 1 1 d . . . . .
F1 F 0.6252(2) 0.0867(2) 0.3775(3) 0.0332(6) Uani 1 1 d . . . . .
F2 F 0.7720(2) 0.0455(2) 0.5086(2) 0.0314(5) Uani 1 1 d . . . . .
F3 F 0.7770(2) 0.0210(2) 0.3225(2) 0.0321(6) Uani 1 1 d . . . . .
F4 F 1.2180(2) 0.4883(2) 0.6790(2) 0.0280(5) Uani 1 1 d . . . . .
F5 F 1.1477(2) 0.5617(2) 0.8361(2) 0.0265(5) Uani 1 1 d . . . . .
F6 F 1.1118(2) 0.6291(2) 0.6892(2) 0.0247(5) Uani 1 1 d . . . . .
F7 F 0.5919(2) 0.2657(2) 0.0650(2) 0.0296(5) Uani 1 1 d . . . . .
F8 F 0.5516(3) 0.1956(2) 0.1931(2) 0.0373(6) Uani 1 1 d . . . . .
F9 F 0.4033(2) 0.1426(2) -0.0005(2) 0.0291(5) Uani 1 1 d . . . . .
F10 F 0.8018(2) 0.4010(2) 0.8193(3) 0.0380(6) Uani 1 1 d . . . . .
F11 F 0.6620(3) 0.3362(3) 0.8818(3) 0.0391(6) Uani 1 1 d . . . . .
F12 F 0.6194(2) 0.2588(2) 0.6705(2) 0.0305(5) Uani 1 1 d . . . . .
N1 N 0.7803(3) 0.3337(3) 0.5164(3) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.8784(3) 0.4459(3) 0.5899(3) 0.0182(6) Uani 1 1 d . . . . .
N3 N 0.4846(3) 0.4177(3) 0.3032(3) 0.0186(6) Uani 1 1 d . . . . .
N4 N 0.5608(3) 0.4772(3) 0.6696(3) 0.0194(6) Uani 1 1 d . . . . .
N5 N 0.9048(3) 0.7391(3) 0.9208(3) 0.0190(6) Uani 1 1 d . . . . .
N6 N 0.7652(3) 0.7923(3) 0.7209(3) 0.0199(6) Uani 1 1 d . . . . .
C1 C 0.8337(3) 0.2351(3) 0.4972(3) 0.0168(7) Uani 1 1 d . . . . .
C2 C 0.9684(3) 0.2835(3) 0.5582(3) 0.0173(7) Uani 1 1 d . . . . .
C3 C 0.9929(3) 0.4162(3) 0.6158(3) 0.0168(7) Uani 1 1 d . . . . .
C4 C 0.7516(3) 0.0978(3) 0.4246(4) 0.0190(7) Uani 1 1 d . . . . .
C5 C 1.1183(3) 0.5242(3) 0.7046(4) 0.0196(7) Uani 1 1 d . . . . .
C6 C 0.4588(3) 0.3571(3) 0.1704(4) 0.0173(7) Uani 1 1 d . . . . .
C7 C 0.5016(3) 0.2416(4) 0.1080(4) 0.0195(7) Uani 1 1 d . . . . .
C8 C 0.6139(3) 0.4730(3) 0.7867(4) 0.0191(7) Uani 1 1 d . . . . .
C9 C 0.6037(3) 0.5763(4) 0.8912(4) 0.0182(7) Uani 1 1 d . . . . .
C10 C 0.6731(4) 0.3677(4) 0.7897(4) 0.0242(8) Uani 1 1 d . . . . .
C11 C 0.6924(3) 0.8164(4) 0.6245(4) 0.0221(8) Uani 1 1 d . . . . .
H11 H 0.669525 0.755945 0.532581 0.027 Uiso 1 1 calc R . . . .
C12 C 0.6483(4) 0.9267(4) 0.6532(4) 0.0236(8) Uani 1 1 d . . . . .
H12 H 0.595475 0.939549 0.581753 0.028 Uiso 1 1 calc R . . . .
C13 C 0.6824(4) 1.0167(4) 0.7864(4) 0.0245(8) Uani 1 1 d . . . . .
H13 H 0.653755 1.092307 0.808055 0.029 Uiso 1 1 calc R . . . .
C14 C 0.7602(3) 0.9944(3) 0.8891(4) 0.0199(7) Uani 1 1 d . . . . .
C15 C 0.7978(3) 0.8793(3) 0.8523(4) 0.0181(7) Uani 1 1 d . . . . .
C16 C 0.8735(3) 0.8527(3) 0.9571(4) 0.0177(7) Uani 1 1 d . . . . .
C17 C 0.9129(3) 0.9439(3) 1.0953(4) 0.0191(7) Uani 1 1 d . . . . .
C18 C 0.9843(3) 0.9140(4) 1.1930(4) 0.0229(8) Uani 1 1 d . . . . .
H18 H 1.012181 0.973362 1.286276 0.028 Uiso 1 1 calc R . . . .
C19 C 1.0147(4) 0.7985(4) 1.1546(4) 0.0238(8) Uani 1 1 d . . . . .
H19 H 1.062618 0.776627 1.220505 0.029 Uiso 1 1 calc R . . . .
C20 C 0.9736(3) 0.7138(4) 1.0166(4) 0.0213(8) Uani 1 1 d . . . . .
H20 H 0.996006 0.634625 0.990316 0.026 Uiso 1 1 calc R . . . .
C21 C 0.8040(4) 1.0866(3) 1.0298(4) 0.0231(8) Uani 1 1 d . . . . .
H21 H 0.781155 1.165558 1.054193 0.028 Uiso 1 1 calc R . . . .
C22 C 0.8771(4) 1.0631(3) 1.1282(4) 0.0221(8) Uani 1 1 d . . . . .
H22 H 0.905240 1.126015 1.220374 0.026 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'
Br Br -0.2901 2.4595 '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 64.96(7) . . ?
N3 Ag1 Ag2 108.45(8) . . ?
N3 Ag1 N1 125.72(11) . . ?
N3 Ag1 N4 120.57(11) . . ?
N4 Ag1 Ag2 72.95(8) . . ?
N4 Ag1 N1 108.90(11) . . ?
N2 Ag2 Ag1 66.69(8) . . ?
N2 Ag2 N5 121.19(11) . . ?
N2 Ag2 N6 164.64(12) . . ?
N5 Ag2 Ag1 127.66(7) . . ?
N6 Ag2 Ag1 105.58(8) . . ?
N6 Ag2 N5 74.15(11) . . ?
N2 N1 Ag1 108.4(2) . . ?
C1 N1 Ag1 143.9(2) . . ?
C1 N1 N2 107.7(3) . . ?
N1 N2 Ag2 118.2(2) . . ?
N1 N2 C3 108.2(3) . . ?
C3 N2 Ag2 131.3(2) . . ?
N4 N3 Ag1 118.1(2) 2_666 . ?
C6 N3 Ag1 133.5(2) . . ?
C6 N3 N4 108.4(3) . 2_666 ?
N3 N4 Ag1 118.5(2) 2_666 . ?
C8 N4 Ag1 131.4(2) . . ?
C8 N4 N3 107.5(3) . 2_666 ?
C16 N5 Ag2 110.7(2) . . ?
C20 N5 Ag2 130.0(2) . . ?
C20 N5 C16 119.1(3) . . ?
C11 N6 Ag2 124.4(3) . . ?
C11 N6 C15 118.3(3) . . ?
C15 N6 Ag2 117.3(2) . . ?
N1 C1 C2 109.9(3) . . ?
N1 C1 C4 121.4(3) . . ?
C2 C1 C4 128.7(3) . . ?
C1 C2 Br1 127.1(3) . . ?
C3 C2 Br1 128.2(3) . . ?
C3 C2 C1 104.7(3) . . ?
N2 C3 C2 109.4(3) . . ?
N2 C3 C5 119.2(3) . . ?
C2 C3 C5 131.3(3) . . ?
F1 C4 F2 106.0(3) . . ?
F1 C4 C1 112.4(3) . . ?
F2 C4 C1 110.8(3) . . ?
F3 C4 F1 108.1(3) . . ?
F3 C4 F2 105.5(3) . . ?
F3 C4 C1 113.5(3) . . ?
F4 C5 F5 107.5(3) . . ?
F4 C5 C3 111.8(3) . . ?
F5 C5 C3 110.8(3) . . ?
F6 C5 F4 107.6(3) . . ?
F6 C5 F5 106.8(3) . . ?
F6 C5 C3 112.1(3) . . ?
N3 C6 C7 122.4(3) . . ?
N3 C6 C9 109.9(3) . 2_666 ?
C9 C6 C7 127.6(3) 2_666 . ?
F7 C7 F8 106.9(3) . . ?
F7 C7 F9 105.8(3) . . ?
F7 C7 C6 112.6(3) . . ?
F8 C7 C6 112.7(3) . . ?
F9 C7 F8 106.0(3) . . ?
F9 C7 C6 112.2(3) . . ?
N4 C8 C9 110.3(3) . . ?
N4 C8 C10 120.3(3) . . ?
C9 C8 C10 129.4(3) . . ?
C6 C9 Br2 126.8(3) 2_666 . ?
C8 C9 Br2 129.2(3) . . ?
C8 C9 C6 104.0(3) . 2_666 ?
F10 C10 C8 112.4(3) . . ?
F11 C10 F10 106.2(3) . . ?
F11 C10 F12 107.1(3) . . ?
F11 C10 C8 112.6(3) . . ?
F12 C10 F10 105.8(3) . . ?
F12 C10 C8 112.4(3) . . ?
N6 C11 H11 118.5 . . ?
N6 C11 C12 123.0(4) . . ?
C12 C11 H11 118.5 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(3) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 C15 118.7(3) . . ?
C13 C14 C21 121.7(3) . . ?
C15 C14 C21 119.6(3) . . ?
N6 C15 C14 122.0(3) . . ?
N6 C15 C16 118.8(3) . . ?
C14 C15 C16 119.2(3) . . ?
N5 C16 C15 118.8(3) . . ?
N5 C16 C17 121.1(3) . . ?
C17 C16 C15 120.1(3) . . ?
C16 C17 C22 118.8(3) . . ?
C18 C17 C16 118.3(3) . . ?
C18 C17 C22 123.0(3) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(4) . . ?
C20 C19 H19 120.7 . . ?
N5 C20 C19 122.9(3) . . ?
N5 C20 H20 118.6 . . ?
C19 C20 H20 118.6 . . ?
C14 C21 H21 119.4 . . ?
C22 C21 C14 121.2(3) . . ?
C22 C21 H21 119.4 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
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 3.1312(5) . ?
Ag1 N1 2.289(3) . ?
Ag1 N3 2.210(3) . ?
Ag1 N4 2.270(3) . ?
Ag2 N2 2.109(3) . ?
Ag2 N5 2.382(3) . ?
Ag2 N6 2.182(3) . ?
Br1 C2 1.878(3) . ?
Br2 C9 1.871(4) . ?
F1 C4 1.328(4) . ?
F2 C4 1.352(4) . ?
F3 C4 1.326(4) . ?
F4 C5 1.333(4) . ?
F5 C5 1.346(4) . ?
F6 C5 1.333(4) . ?
F7 C7 1.336(4) . ?
F8 C7 1.341(4) . ?
F9 C7 1.341(4) . ?
F10 C10 1.353(5) . ?
F11 C10 1.331(5) . ?
F12 C10 1.338(4) . ?
N1 N2 1.353(4) . ?
N1 C1 1.346(4) . ?
N2 C3 1.358(4) . ?
N3 N4 1.355(4) 2_666 ?
N3 C6 1.346(5) . ?
N4 C8 1.352(5) . ?
N5 C16 1.358(4) . ?
N5 C20 1.328(5) . ?
N6 C11 1.338(5) . ?
N6 C15 1.360(5) . ?
C1 C2 1.388(5) . ?
C1 C4 1.489(5) . ?
C2 C3 1.375(5) . ?
C3 C5 1.504(5) . ?
C6 C7 1.483(5) . ?
C6 C9 1.390(5) 2_666 ?
C8 C9 1.386(5) . ?
C8 C10 1.489(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(5) . ?
C14 C15 1.411(5) . ?
C14 C21 1.438(5) . ?
C15 C16 1.445(5) . ?
C16 C17 1.419(5) . ?
C17 C18 1.389(5) . ?
C17 C22 1.444(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.398(5) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.353(6) . ?
C22 H22 0.9500 . ?
