#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:46:00 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258911 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/99/7059982.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_7059982
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         'C22 H18 Ag2 F12 N8'
_chemical_formula_sum            'C22 H18 Ag2 F12 N8'
_chemical_formula_weight         838.18
_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     direct
_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                95.903(3)
_cell_angle_beta                 99.779(3)
_cell_angle_gamma                113.145(2)
_cell_formula_units_Z            1
_cell_length_a                   7.9948(16)
_cell_length_b                   9.2604(19)
_cell_length_c                   10.149(2)
_cell_measurement_reflns_used    5734
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.43
_cell_volume                     668.8(2)
_computing_cell_refinement       'SAINT v7.06A (Bruker, 2003)'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'SAINT v7.06A (Bruker, 2003)'
_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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6216
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.280
_diffrn_reflns_theta_min         2.073
_exptl_absorpt_coefficient_mu    1.579
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.723911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.10 (Bruker,2003) was used for absorption correction. R(int) was 0.0270 before and 0.0155 after correction. The Ratio of minimum to maximum transmission is 0.7239. The λ/2 correction factor is 0.0015.'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.081
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rods
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0218
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0331P)²+0.5602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3063
_reflns_number_total             3176
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj04007j2.cif
_cod_data_source_block           dias30s
_cod_depositor_comments
'Adding full bibliography for 7059979--7059984.cif.'
_cod_original_cell_volume        668.9(2)
_cod_database_code               7059982
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C14(H14)
2.b Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_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
Ag Ag 0.51096(2) 0.31716(2) 0.99511(2) 0.01699(6) Uani 1 1 d . . . . .
N1 N 0.2742(2) 0.06007(19) 1.02219(16) 0.0154(3) Uani 1 1 d . . . . .
C1 C 0.2952(2) -0.0692(2) 0.97228(19) 0.0150(3) Uani 1 1 d . . . . .
H1 H 0.346450 -0.063746 0.894124 0.018 Uiso 1 1 calc R . . . .
C2 C 0.1879(2) 0.0480(2) 1.12657(19) 0.0157(3) Uani 1 1 d . . . . .
N2 N 0.2522(2) -0.20543(19) 1.01982(16) 0.0155(3) Uani 1 1 d . . . . .
C3 C 0.1253(3) -0.0935(2) 1.17644(19) 0.0176(4) Uani 1 1 d . . . . .
H3 H 0.057267 -0.104789 1.245796 0.021 Uiso 1 1 calc R . . . .
C4 C 0.1638(2) -0.2184(2) 1.12306(19) 0.0161(3) Uani 1 1 d . . . . .
C5 C 0.1671(3) 0.1934(2) 1.1858(2) 0.0188(4) Uani 1 1 d . . . . .
H5A H 0.132557 0.244266 1.112204 0.028 Uiso 1 1 calc GR . . . .
H5B H 0.285807 0.268920 1.246552 0.028 Uiso 1 1 calc GR . . . .
H5C H 0.069392 0.162182 1.237359 0.028 Uiso 1 1 calc GR . . . .
C6 C 0.1082(3) -0.3715(2) 1.1764(2) 0.0210(4) Uani 1 1 d . . . . .
H6A H 0.202715 -0.413375 1.172583 0.032 Uiso 1 1 calc GR . . . .
H6B H -0.012894 -0.449766 1.120599 0.032 Uiso 1 1 calc GR . . . .
H6C H 0.098248 -0.351569 1.270846 0.032 Uiso 1 1 calc GR . . . .
N11 N 0.3968(2) 0.37170(18) 0.79694(16) 0.0147(3) Uani 1 1 d . . . . .
N12 N 0.3801(2) 0.51293(18) 0.80230(16) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.3300(3) 0.2941(2) 0.66659(19) 0.0159(3) Uani 1 1 d . . . . .
C14 C 0.2681(3) 0.3818(2) 0.58405(19) 0.0177(4) Uani 1 1 d . . . . .
H14 H 0.214843 0.355023 0.488959 0.021 Uiso 1 1 calc R . . . .
C15 C 0.3034(3) 0.5182(2) 0.67507(19) 0.0154(3) Uani 1 1 d . . . . .
F16C F 0.2977(3) 0.09497(18) 0.49128(14) 0.0409(4) Uani 1 1 d . . . . .
F16B F 0.4818(2) 0.12214(17) 0.68029(17) 0.0392(4) Uani 1 1 d . . . . .
F16A F 0.1887(2) 0.01621(16) 0.66181(18) 0.0400(4) Uani 1 1 d . . . . .
C16 C 0.3251(3) 0.1335(2) 0.6252(2) 0.0177(4) Uani 1 1 d . . . . .
F17C F 0.41223(17) 0.79791(14) 0.69958(13) 0.0227(2) Uani 1 1 d . . . . .
F17B F 0.2238(2) 0.65285(16) 0.51045(13) 0.0320(3) Uani 1 1 d . . . . .
F17A F 0.12118(17) 0.66543(15) 0.69204(14) 0.0258(3) Uani 1 1 d . . . . .
C17 C 0.2655(3) 0.6574(2) 0.64446(19) 0.0178(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'
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 Ag N2 92.83(5) . 2_657 ?
N11 Ag N1 106.89(5) . . ?
N11 Ag N2 113.75(5) . 2_657 ?
N11 Ag N12 124.81(6) . 2_667 ?
N12 Ag N1 108.42(5) 2_667 . ?
N12 Ag N2 105.38(5) 2_667 2_657 ?
C1 N1 Ag 115.13(12) . . ?
C1 N1 C2 116.38(16) . . ?
C2 N1 Ag 122.07(12) . . ?
N1 C1 N2 127.32(17) . . ?
N1 C2 C3 120.40(17) . . ?
N1 C2 C5 117.02(17) . . ?
C3 C2 C5 122.58(17) . . ?
C1 N2 Ag 111.89(12) . 2_657 ?
C1 N2 C4 116.13(16) . . ?
C4 N2 Ag 122.46(12) . 2_657 ?
C2 C3 C4 118.84(17) . . ?
N2 C4 C3 120.61(17) . . ?
N2 C4 C6 117.70(17) . . ?
C3 C4 C6 121.70(17) . . ?
N12 N11 Ag 117.10(11) . . ?
C13 N11 Ag 135.53(13) . . ?
C13 N11 N12 107.32(15) . . ?
N11 N12 Ag 117.91(11) . 2_667 ?
C15 N12 Ag 134.84(13) . 2_667 ?
C15 N12 N11 107.20(15) . . ?
N11 C13 C14 111.43(16) . . ?
N11 C13 C16 121.34(16) . . ?
C14 C13 C16 127.22(17) . . ?
C15 C14 C13 102.53(16) . . ?
N12 C15 C14 111.53(16) . . ?
N12 C15 C17 121.30(17) . . ?
C14 C15 C17 127.17(17) . . ?
F16C C16 C13 111.70(16) . . ?
F16C C16 F16B 106.97(17) . . ?
F16C C16 F16A 106.36(17) . . ?
F16B C16 C13 113.14(16) . . ?
F16B C16 F16A 105.02(17) . . ?
F16A C16 C13 113.11(16) . . ?
F17C C17 C15 112.54(16) . . ?
F17C C17 F17A 105.57(15) . . ?
F17B C17 C15 111.38(16) . . ?
F17B C17 F17C 107.14(16) . . ?
F17B C17 F17A 106.49(16) . . ?
F17A C17 C15 113.26(16) . . ?
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
Ag N1 2.4690(16) . ?
Ag N2 2.5070(16) 2_657 ?
Ag N11 2.2541(16) . ?
Ag N12 2.2607(16) 2_667 ?
N1 C1 1.334(2) . ?
N1 C2 1.350(2) . ?
C1 N2 1.335(2) . ?
C2 C3 1.390(3) . ?
C2 C5 1.499(3) . ?
N2 C4 1.350(2) . ?
C3 C4 1.390(3) . ?
C4 C6 1.499(3) . ?
N11 N12 1.362(2) . ?
N11 C13 1.347(2) . ?
N12 C15 1.346(2) . ?
C13 C14 1.385(3) . ?
C13 C16 1.487(3) . ?
C14 C15 1.385(3) . ?
C15 C17 1.487(3) . ?
F16C C16 1.326(2) . ?
F16B C16 1.331(2) . ?
F16A C16 1.341(2) . ?
F17C C17 1.345(2) . ?
F17B C17 1.336(2) . ?
F17A C17 1.348(2) . ?
