#------------------------------------------------------------------------------
#$Date: 2019-11-26 03:58:18 +0200 (Tue, 26 Nov 2019) $
#$Revision: 242557 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/26/4132610.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_4132610
loop_
_publ_author_name
'Yang, Chen'
'Zhang, Chong'
'Zheng, Zhansheng'
'Jiang, Chao'
'Luo, Jun'
'Du, Yang'
'Hu, Bingcheng'
'Sun, Chengguo'
'Christe, Karl O.'
_publ_section_title
;
 Synthesis and Characterization of cyclo-Pentazolate Salts of
 NH₄⁺, NH₃OH⁺,
 N₂H₅⁺,
 C(NH₂)₃⁺, and
 N(CH₃)₄<sup/>.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16488
_journal_page_last               16494
_journal_paper_doi               10.1021/jacs.8b05106
_journal_volume                  140
_journal_year                    2018
_chemical_formula_moiety         'C72 H60 Ag2 N6 P4'
_chemical_formula_sum            'C72 H60 Ag2 N6 P4'
_chemical_formula_weight         1348.88
_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
_audit_creation_date             2017-07-26
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_cell_angle_alpha                114.292(2)
_cell_angle_beta                 101.059(2)
_cell_angle_gamma                90.719(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9399(6)
_cell_length_b                   13.1293(7)
_cell_length_c                   13.1412(7)
_cell_measurement_reflns_used    5699
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.59
_cell_measurement_theta_min      2.42
_cell_volume                     1526.07(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_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-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0789
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13853
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.647
_diffrn_reflns_theta_min         2.420
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.856
_refine_diff_density_min         -1.029
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0416
_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)+(0.0144P)²+1.0497P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0798
_refine_ls_wR_factor_ref         0.0860
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5678
_reflns_number_total             7056
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            (PPh3)2Ag(N3)2Ag(PPh3)2.cif
_cod_data_source_block           20170710nlg_0m_a
_cod_database_code               4132610
_shelx_shelxl_version_number     2016/6
_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   0.870
_shelx_estimated_absorpt_t_min   0.820
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35)
;
_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
Ag1 Ag 0.13869(2) 0.21105(2) 0.56183(2) 0.01556(7) Uani 1 1 d .
P1 P 0.28465(8) 0.33023(6) 0.74755(6) 0.01348(16) Uani 1 1 d .
P2 P 0.16480(8) 0.21517(6) 0.38033(6) 0.01358(16) Uani 1 1 d .
N1 N -0.0838(3) 0.1658(2) 0.5634(3) 0.0316(7) Uani 1 1 d .
N2 N -0.1346(3) 0.0725(2) 0.5196(2) 0.0184(6) Uani 1 1 d .
N3 N -0.1911(3) -0.0175(2) 0.4778(3) 0.0381(8) Uani 1 1 d .
C1 C 0.4805(3) 0.1779(2) 0.7095(3) 0.0204(7) Uani 1 1 d .
H1 H 0.403240 0.122765 0.674473 0.024 Uiso 1 1 calc R
C2 C 0.6122(4) 0.1457(2) 0.7129(3) 0.0231(7) Uani 1 1 d .
H2 H 0.624789 0.068062 0.680175 0.028 Uiso 1 1 calc R
C3 C 0.7269(3) 0.2250(2) 0.7636(3) 0.0213(7) Uani 1 1 d .
H3 H 0.817267 0.202097 0.765970 0.026 Uiso 1 1 calc R
C4 C 0.7068(3) 0.3383(2) 0.8107(3) 0.0195(7) Uani 1 1 d .
H4 H 0.784303 0.393319 0.844682 0.023 Uiso 1 1 calc R
C5 C 0.5758(3) 0.3718(2) 0.8087(3) 0.0178(7) Uani 1 1 d .
H5 H 0.563773 0.449540 0.842077 0.021 Uiso 1 1 calc R
C6 C 0.4609(3) 0.2923(2) 0.7579(2) 0.0138(6) Uani 1 1 d .
C7 C 0.3319(3) 0.3255(2) 0.9655(3) 0.0174(6) Uani 1 1 d .
H7 H 0.424429 0.313542 0.958797 0.021 Uiso 1 1 calc R
C8 C 0.2904(4) 0.3342(2) 1.0641(3) 0.0222(7) Uani 1 1 d .
H8 H 0.354726 0.327676 1.124202 0.027 Uiso 1 1 calc R
C9 C 0.1568(4) 0.3523(2) 1.0746(3) 0.0230(7) Uani 1 1 d .
H9 H 0.129829 0.360572 1.142966 0.028 Uiso 1 1 calc R
C10 C 0.0608(4) 0.3585(3) 0.9855(3) 0.0248(7) Uani 1 1 d .
H10 H -0.031902 0.369502 0.992382 0.030 Uiso 1 1 calc R
C11 C 0.1011(3) 0.3486(2) 0.8864(3) 0.0212(7) Uani 1 1 d .
H11 H 0.035342 0.351565 0.825079 0.025 Uiso 1 1 calc R
C12 C 0.2373(3) 0.3342(2) 0.8766(2) 0.0141(6) Uani 1 1 d .
C13 C 0.3225(3) 0.5078(2) 0.6889(3) 0.0185(7) Uani 1 1 d .
H13 H 0.326847 0.450214 0.616608 0.022 Uiso 1 1 calc R
C14 C 0.3351(3) 0.6197(2) 0.7065(3) 0.0223(7) Uani 1 1 d .
H14 H 0.350124 0.638518 0.646779 0.027 Uiso 1 1 calc R
C15 C 0.3258(4) 0.7039(2) 0.8112(3) 0.0252(8) Uani 1 1 d .
H15 H 0.333053 0.780294 0.822779 0.030 Uiso 1 1 calc R
C16 C 0.3061(4) 0.6766(2) 0.8986(3) 0.0254(8) Uani 1 1 d .
H16 H 0.299391 0.734426 0.970177 0.031 Uiso 1 1 calc R
C17 C 0.2959(3) 0.5647(2) 0.8823(3) 0.0191(7) Uani 1 1 d .
H17 H 0.283780 0.546471 0.943072 0.023 Uiso 1 1 calc R
C18 C 0.3034(3) 0.4797(2) 0.7770(3) 0.0151(6) Uani 1 1 d .
C19 C 0.0530(3) 0.4063(2) 0.3722(3) 0.0184(7) Uani 1 1 d .
H19 H -0.031845 0.370527 0.369927 0.022 Uiso 1 1 calc R
C20 C 0.0583(4) 0.5141(2) 0.3767(3) 0.0215(7) Uani 1 1 d .
H20 H -0.023308 0.550983 0.376510 0.026 Uiso 1 1 calc R
C21 C 0.1814(4) 0.5680(2) 0.3813(3) 0.0210(7) Uani 1 1 d .
H21 H 0.184563 0.641891 0.385330 0.025 Uiso 1 1 calc R
C22 C 0.3002(4) 0.5134(2) 0.3801(3) 0.0223(7) Uani 1 1 d .
H22 H 0.384808 0.549829 0.382751 0.027 Uiso 1 1 calc R
C23 C 0.2957(3) 0.4051(2) 0.3751(3) 0.0179(6) Uani 1 1 d .
H23 H 0.377317 0.368224 0.374411 0.022 Uiso 1 1 calc R
C24 C 0.1718(3) 0.3505(2) 0.3712(2) 0.0144(6) Uani 1 1 d .
C25 C 0.4382(3) 0.1821(2) 0.4335(3) 0.0208(7) Uani 1 1 d .
H25 H 0.427437 0.217983 0.510271 0.025 Uiso 1 1 calc R
C26 C 0.5659(4) 0.1497(2) 0.4120(3) 0.0272(8) Uani 1 1 d .
H26 H 0.641924 0.163780 0.473791 0.033 Uiso 1 1 calc R
C27 C 0.5826(4) 0.0970(3) 0.3006(3) 0.0293(8) Uani 1 1 d .
H27 H 0.670071 0.075223 0.285461 0.035 Uiso 1 1 calc R
C28 C 0.4708(4) 0.0763(3) 0.2113(3) 0.0310(9) Uani 1 1 d .
H28 H 0.481318 0.038670 0.134673 0.037 Uiso 1 1 calc R
C29 C 0.3432(4) 0.1098(2) 0.2327(3) 0.0230(7) Uani 1 1 d .
H29 H 0.267599 0.096443 0.170752 0.028 Uiso 1 1 calc R
C30 C 0.3261(3) 0.1629(2) 0.3445(3) 0.0161(6) Uani 1 1 d .
C31 C -0.0190(3) 0.1429(2) 0.1626(3) 0.0203(7) Uani 1 1 d .
H31 H 0.017410 0.207288 0.157053 0.024 Uiso 1 1 calc R
C32 C -0.1223(4) 0.0688(2) 0.0740(3) 0.0244(7) Uani 1 1 d .
H32 H -0.156838 0.083114 0.009092 0.029 Uiso 1 1 calc R
C33 C -0.1745(4) -0.0259(2) 0.0810(3) 0.0240(7) Uani 1 1 d .
H33 H -0.243804 -0.077340 0.020194 0.029 Uiso 1 1 calc R
C34 C -0.1256(4) -0.0455(2) 0.1763(3) 0.0267(8) Uani 1 1 d .
H34 H -0.162206 -0.110230 0.181006 0.032 Uiso 1 1 calc R
C35 C -0.0238(4) 0.0284(2) 0.2652(3) 0.0232(7) Uani 1 1 d .
H35 H 0.008891 0.014359 0.330612 0.028 Uiso 1 1 calc R
C36 C 0.0313(3) 0.1242(2) 0.2585(3) 0.0168(6) 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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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
P1 Ag1 P2 123.69(3) . .
P1 Ag1 N3 106.13(8) . 2_556
N1 Ag1 P1 115.70(8) . .
N1 Ag1 P2 113.42(9) . .
N1 Ag1 N3 90.49(10) . 2_556
N3 Ag1 P2 99.20(8) 2_556 .
C6 P1 Ag1 111.40(9) . .
C6 P1 C12 104.60(13) . .
C6 P1 C18 103.91(13) . .
C12 P1 Ag1 118.86(10) . .
C12 P1 C18 102.39(12) . .
C18 P1 Ag1 114.14(10) . .
C24 P2 Ag1 118.81(9) . .
C30 P2 Ag1 110.80(10) . .
C30 P2 C24 102.68(12) . .
C30 P2 C36 104.89(13) . .
C36 P2 Ag1 112.88(9) . .
C36 P2 C24 105.47(14) . .
N2 N1 Ag1 122.0(2) . .
N3 N2 N1 176.5(3) . .
N2 N3 Ag1 139.2(2) . 2_556
C2 C1 H1 120.1 . .
C2 C1 C6 119.9(3) . .
C6 C1 H1 120.1 . .
C1 C2 H2 119.5 . .
C1 C2 C3 121.1(3) . .
C3 C2 H2 119.5 . .
C2 C3 H3 120.6 . .
C2 C3 C4 118.8(3) . .
C4 C3 H3 120.6 . .
C3 C4 H4 119.6 . .
C5 C4 C3 120.8(3) . .
C5 C4 H4 119.6 . .
C4 C5 H5 119.8 . .
C4 C5 C6 120.4(3) . .
C6 C5 H5 119.8 . .
C1 C6 P1 118.0(2) . .
C5 C6 P1 122.9(2) . .
C5 C6 C1 119.1(3) . .
C8 C7 H7 120.0 . .
C8 C7 C12 120.1(3) . .
C12 C7 H7 120.0 . .
C7 C8 H8 119.9 . .
C9 C8 C7 120.2(3) . .
C9 C8 H8 119.9 . .
C8 C9 H9 119.9 . .
C8 C9 C10 120.3(3) . .
C10 C9 H9 119.9 . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.8(3) . .
C11 C10 H10 120.1 . .
C10 C11 H11 119.8 . .
C10 C11 C12 120.3(3) . .
C12 C11 H11 119.8 . .
C7 C12 P1 122.9(2) . .
C11 C12 P1 117.8(2) . .
C11 C12 C7 119.3(3) . .
C14 C13 H13 119.8 . .
C14 C13 C18 120.3(3) . .
C18 C13 H13 119.8 . .
C13 C14 H14 120.0 . .
C15 C14 C13 120.0(3) . .
C15 C14 H14 120.0 . .
C14 C15 H15 120.0 . .
C16 C15 C14 120.0(3) . .
C16 C15 H15 120.0 . .
C15 C16 H16 119.8 . .
C15 C16 C17 120.3(3) . .
C17 C16 H16 119.8 . .
C16 C17 H17 120.0 . .
C18 C17 C16 120.0(3) . .
C18 C17 H17 120.0 . .
C13 C18 P1 118.2(2) . .
C17 C18 P1 122.5(2) . .
C17 C18 C13 119.3(2) . .
C20 C19 H19 119.8 . .
C20 C19 C24 120.4(3) . .
C24 C19 H19 119.8 . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.6(3) . .
C21 C20 H20 119.7 . .
C20 C21 H21 120.2 . .
C20 C21 C22 119.6(3) . .
C22 C21 H21 120.2 . .
C21 C22 H22 119.9 . .
C21 C22 C23 120.1(3) . .
C23 C22 H22 119.9 . .
C22 C23 H23 119.8 . .
C22 C23 C24 120.5(3) . .
C24 C23 H23 119.8 . .
C19 C24 P2 119.1(2) . .
C19 C24 C23 118.8(2) . .
C23 C24 P2 121.9(2) . .
C26 C25 H25 119.6 . .
C30 C25 H25 119.6 . .
C30 C25 C26 120.9(3) . .
C25 C26 H26 120.0 . .
C27 C26 C25 120.0(3) . .
C27 C26 H26 120.0 . .
C26 C27 H27 120.3 . .
C26 C27 C28 119.4(3) . .
C28 C27 H27 120.3 . .
C27 C28 H28 119.6 . .
C27 C28 C29 120.7(3) . .
C29 C28 H28 119.6 . .
C28 C29 H29 120.0 . .
C28 C29 C30 120.0(3) . .
C30 C29 H29 120.0 . .
C25 C30 P2 118.1(2) . .
C25 C30 C29 118.9(3) . .
C29 C30 P2 122.9(3) . .
C32 C31 H31 119.6 . .
C36 C31 H31 119.6 . .
C36 C31 C32 120.9(3) . .
C31 C32 H32 120.1 . .
C33 C32 C31 119.8(3) . .
C33 C32 H32 120.1 . .
C32 C33 H33 120.0 . .
C34 C33 C32 120.0(3) . .
C34 C33 H33 120.0 . .
C33 C34 H34 119.7 . .
C33 C34 C35 120.6(3) . .
C35 C34 H34 119.7 . .
C34 C35 H35 120.0 . .
C34 C35 C36 119.9(3) . .
C36 C35 H35 120.0 . .
C31 C36 P2 125.1(2) . .
C31 C36 C35 118.8(3) . .
C35 C36 P2 116.1(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.4397(8) .
Ag1 P2 2.4703(7) .
Ag1 N1 2.288(3) .
Ag1 N3 2.459(2) 2_556
P1 C6 1.822(3) .
P1 C12 1.825(3) .
P1 C18 1.836(3) .
P2 C24 1.831(3) .
P2 C30 1.821(3) .
P2 C36 1.823(3) .
N1 N2 1.175(3) .
N2 N3 1.159(4) .
C1 H1 0.9500 .
C1 C2 1.379(4) .
C1 C6 1.402(4) .
C2 H2 0.9500 .
C2 C3 1.391(5) .
C3 H3 0.9500 .
C3 C4 1.391(4) .
C4 H4 0.9500 .
C4 C5 1.378(4) .
C5 H5 0.9500 .
C5 C6 1.395(4) .
C7 H7 0.9500 .
C7 C8 1.395(4) .
C7 C12 1.398(4) .
C8 H8 0.9500 .
C8 C9 1.375(5) .
C9 H9 0.9500 .
C9 C10 1.393(5) .
C10 H10 0.9500 .
C10 C11 1.391(4) .
C11 H11 0.9500 .
C11 C12 1.392(4) .
C13 H13 0.9500 .
C13 C14 1.391(4) .
C13 C18 1.395(4) .
C14 H14 0.9500 .
C14 C15 1.386(4) .
C15 H15 0.9500 .
C15 C16 1.382(4) .
C16 H16 0.9500 .
C16 C17 1.395(4) .
C17 H17 0.9500 .
C17 C18 1.392(4) .
C19 H19 0.9500 .
C19 C20 1.392(4) .
C19 C24 1.397(4) .
C20 H20 0.9500 .
C20 C21 1.384(5) .
C21 H21 0.9500 .
C21 C22 1.389(4) .
C22 H22 0.9500 .
C22 C23 1.396(4) .
C23 H23 0.9500 .
C23 C24 1.398(4) .
C25 H25 0.9500 .
C25 C26 1.387(4) .
C25 C30 1.387(5) .
C26 H26 0.9500 .
C26 C27 1.383(5) .
C27 H27 0.9500 .
C27 C28 1.384(5) .
C28 H28 0.9500 .
C28 C29 1.389(4) .
C29 H29 0.9500 .
C29 C30 1.390(4) .
C31 H31 0.9500 .
C31 C32 1.393(5) .
C31 C36 1.384(4) .
C32 H32 0.9500 .
C32 C33 1.385(4) .
C33 H33 0.9500 .
C33 C34 1.381(5) .
C34 H34 0.9500 .
C34 C35 1.385(5) .
C35 H35 0.9500 .
C35 C36 1.408(4) .
