#------------------------------------------------------------------------------
#$Date: 2025-08-21 14:03:24 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301848 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/61/7026185.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_7026185
loop_
_publ_author_name
'Brown, Christopher C.'
'Glotzbach, Christoph'
'Stephan, Douglas W.'
_publ_section_title
;
 Ag(I) and Au(I) complexes of sterically crowded cyclic phosphinimine
 ligands.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9626
_journal_page_last               9632
_journal_paper_doi               10.1039/c0dt00261e
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C60 H56 Ag2 Cl4 N4 O10 P2'
_chemical_formula_weight         1412.57
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.819(4)
_cell_angle_beta                 109.495(4)
_cell_angle_gamma                91.874(4)
_cell_formula_units_Z            1
_cell_length_a                   11.2357(9)
_cell_length_b                   11.5055(9)
_cell_length_c                   13.2632(11)
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.0
_cell_volume                     1463.6(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45302
_diffrn_reflns_theta_full        32.33
_diffrn_reflns_theta_max         32.33
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    0.969
_exptl_absorpt_correction_T_max  0.8298
_exptl_absorpt_correction_T_min  0.6979
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.603
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.971
_refine_diff_density_min         -1.950
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         10212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0592P)²+2.3180P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1232
_reflns_number_gt                8117
_reflns_number_total             10212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt00261e.txt
_cod_data_source_block           '[{Ph2PNCPh2(CH2CH(CO2Me)}2Ag][(NO3)2Ag]CH2Cl2'
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7026185
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ag1 Ag 0.0000 -0.5000 0.5000 0.01729(6) Uani 1 2 d S
C19 C -0.1541(2) -0.2653(2) 0.4625(2) 0.0181(4) Uani 1 1 d .
C13 C -0.0413(2) -0.1666(2) 0.6831(2) 0.0198(4) Uani 1 1 d .
C28 C -0.2846(2) -0.2641(2) 0.5879(2) 0.0202(4) Uani 1 1 d .
H28A H -0.2880 -0.1721 0.6315 0.024 Uiso 1 1 calc R
C1 C -0.2227(2) -0.6038(2) 0.5999(2) 0.0201(4) Uani 1 1 d .
C27 C -0.1483(2) -0.27298(19) 0.57634(19) 0.0172(4) Uani 1 1 d .
C29 C -0.3000(2) -0.3392(2) 0.6590(2) 0.0221(4) Uani 1 1 d .
H29A H -0.3856 -0.3956 0.6203 0.027 Uiso 1 1 calc R
H29B H -0.2887 -0.2799 0.7405 0.027 Uiso 1 1 calc R
C20 C -0.1924(2) -0.3750(2) 0.3560(2) 0.0229(4) Uani 1 1 d .
H20A H -0.2097 -0.4570 0.3547 0.027 Uiso 1 1 calc R
C7 C -0.0655(2) -0.3832(2) 0.8099(2) 0.0214(4) Uani 1 1 d .
C9 C 0.1473(3) -0.2991(3) 0.9618(2) 0.0350(6) Uani 1 1 d .
H9A H 0.2361 -0.2685 0.9851 0.042 Uiso 1 1 calc R
C25 C -0.3911(2) -0.3185(2) 0.4668(2) 0.0232(4) Uani 1 1 d .
C24 C -0.1297(2) -0.1464(2) 0.4619(2) 0.0257(5) Uani 1 1 d .
H24A H -0.1033 -0.0710 0.5337 0.031 Uiso 1 1 calc R
C14 C 0.0834(2) -0.1615(2) 0.6820(2) 0.0239(4) Uani 1 1 d .
H14A H 0.0975 -0.2199 0.6151 0.029 Uiso 1 1 calc R
C6 C -0.3233(2) -0.6656(2) 0.4908(2) 0.0257(5) Uani 1 1 d .
H6A H -0.3653 -0.6174 0.4501 0.031 Uiso 1 1 calc R
C18 C -0.0584(3) -0.0804(2) 0.7826(2) 0.0282(5) Uani 1 1 d .
H18A H -0.1419 -0.0817 0.7853 0.034 Uiso 1 1 calc R
C21 C -0.2053(3) -0.3650(3) 0.2514(2) 0.0304(5) Uani 1 1 d .
H21A H -0.2308 -0.4402 0.1794 0.037 Uiso 1 1 calc R
C2 C -0.1592(3) -0.6754(2) 0.6579(2) 0.0271(5) Uani 1 1 d .
H2A H -0.0889 -0.6339 0.7313 0.033 Uiso 1 1 calc R
C8 C 0.0645(3) -0.3394(2) 0.8447(2) 0.0270(5) Uani 1 1 d .
H8A H 0.0975 -0.3368 0.7882 0.032 Uiso 1 1 calc R
C15 C 0.1855(3) -0.0728(3) 0.7766(3) 0.0324(6) Uani 1 1 d .
H15A H 0.2690 -0.0698 0.7739 0.039 Uiso 1 1 calc R
C5 C -0.3622(3) -0.7971(3) 0.4416(3) 0.0333(6) Uani 1 1 d .
H5A H -0.4310 -0.8390 0.3671 0.040 Uiso 1 1 calc R
C12 C -0.1128(3) -0.3886(3) 0.8936(2) 0.0312(5) Uani 1 1 d .
H12A H -0.2016 -0.4193 0.8707 0.037 Uiso 1 1 calc R
C23 C -0.1434(3) -0.1366(3) 0.3579(3) 0.0331(6) Uani 1 1 d .
H23A H -0.1269 -0.0545 0.3589 0.040 Uiso 1 1 calc R
C22 C -0.1811(3) -0.2458(3) 0.2523(3) 0.0334(6) Uani 1 1 d .
H22A H -0.1902 -0.2389 0.1811 0.040 Uiso 1 1 calc R
C11 C -0.0298(3) -0.3491(3) 1.0101(3) 0.0391(7) Uani 1 1 d .
H11A H -0.0618 -0.3530 1.0668 0.047 Uiso 1 1 calc R
C3 C -0.1994(3) -0.8080(2) 0.6075(3) 0.0353(6) Uani 1 1 d .
H3A H -0.1565 -0.8571 0.6468 0.042 Uiso 1 1 calc R
C16 C 0.1670(3) 0.0120(3) 0.8757(3) 0.0374(6) Uani 1 1 d .
H16A H 0.2375 0.0725 0.9412 0.045 Uiso 1 1 calc R
C17 C 0.0453(3) 0.0078(3) 0.8783(2) 0.0360(6) Uani 1 1 d .
H17A H 0.0322 0.0656 0.9461 0.043 Uiso 1 1 calc R
C4 C -0.3015(3) -0.8682(2) 0.5005(3) 0.0352(6) Uani 1 1 d .
H4A H -0.3301 -0.9583 0.4672 0.042 Uiso 1 1 calc R
C10 C 0.0994(3) -0.3039(3) 1.0437(2) 0.0391(7) Uani 1 1 d .
H10A H 0.1556 -0.2760 1.1237 0.047 Uiso 1 1 calc R
C26 C -0.5115(3) -0.2685(3) 0.3103(3) 0.0394(7) Uani 1 1 d .
H26A H -0.5257 -0.1938 0.2926 0.059 Uiso 1 1 calc R
H26B H -0.5930 -0.3116 0.3024 0.059 Uiso 1 1 calc R
H26C H -0.4780 -0.3282 0.2551 0.059 Uiso 1 1 calc R
P1 P -0.17311(5) -0.43323(5) 0.65885(5) 0.01720(11) Uani 1 1 d .
N1 N -0.12188(18) -0.39905(17) 0.57286(17) 0.0174(3) Uani 1 1 d .
O1 O -0.44370(17) -0.42976(17) 0.41055(17) 0.0278(4) Uani 1 1 d .
O2 O -0.41965(18) -0.22699(18) 0.42984(18) 0.0294(4) Uani 1 1 d .
Ag10 Ag 0.5000 0.0000 1.0000 0.05440(12) Uani 1 2 d S
O100 O 0.3652(3) 0.0888(2) 1.1467(2) 0.0518(6) Uani 1 1 d .
N100 N 0.3898(2) -0.0059(2) 1.1663(2) 0.0369(5) Uani 1 1 d .
O101 O 0.3517(3) -0.0324(3) 1.2327(2) 0.0511(6) Uani 1 1 d .
O102 O 0.4579(3) -0.0753(3) 1.1180(3) 0.0601(7) Uani 1 1 d .
C100 C -0.4852(4) -0.3484(4) -0.1540(3) 0.0491(8) Uani 1 1 d .
H10B H -0.4949 -0.4296 -0.2226 0.059 Uiso 1 1 calc R
H10C H -0.4143 -0.2866 -0.1442 0.059 Uiso 1 1 calc R
Cl1 Cl -0.62770(9) -0.28768(8) -0.18417(8) 0.04767(19) Uani 1 1 d .
Cl2 Cl -0.44445(17) -0.3767(2) -0.03030(13) 0.1039(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'
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'
P P 0.1023 0.0942 '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'
Cl Cl 0.1484 0.1585 '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
N1 Ag1 N1 180.00(10) 2_546
C24 C19 C20 118.6(2) .
C24 C19 C27 119.9(2) .
C20 C19 C27 121.36(19) .
C18 C13 C14 118.0(2) .
C18 C13 C27 124.4(2) .
C14 C13 C27 117.4(2) .
C25 C28 C29 110.68(19) .
C25 C28 C27 110.33(18) .
C29 C28 C27 108.55(17) .
C6 C1 C2 119.7(2) .
C6 C1 P1 118.52(18) .
C2 C1 P1 121.67(19) .
N1 C27 C19 110.29(17) .
N1 C27 C13 109.04(17) .
C19 C27 C13 109.99(17) .
N1 C27 C28 105.66(16) .
C19 C27 C28 110.01(17) .
C13 C27 C28 111.77(17) .
C28 C29 P1 103.69(14) .
C21 C20 C19 120.5(2) .
C8 C7 C12 119.2(2) .
C8 C7 P1 120.71(18) .
C12 C7 P1 120.0(2) .
C10 C9 C8 119.6(3) .
O1 C25 O2 124.1(2) .
O1 C25 C28 125.1(2) .
O2 C25 C28 110.8(2) .
C23 C24 C19 120.9(2) .
C15 C14 C13 121.0(2) .
C5 C6 C1 120.1(2) .
C13 C18 C17 120.7(3) .
C22 C21 C20 120.2(2) .
C3 C2 C1 119.7(3) .
C7 C8 C9 120.6(2) .
C14 C15 C16 120.3(3) .
C6 C5 C4 120.3(3) .
C11 C12 C7 119.9(3) .
C24 C23 C22 120.4(2) .
C21 C22 C23 119.5(2) .
C10 C11 C12 120.2(3) .
C4 C3 C2 120.1(3) .
C17 C16 C15 119.4(3) .
C16 C17 C18 120.6(3) .
C3 C4 C5 120.0(2) .
C9 C10 C11 120.4(3) .
N1 P1 C1 109.69(10) .
N1 P1 C7 118.24(11) .
C1 P1 C7 106.05(11) .
N1 P1 C29 99.19(10) .
C1 P1 C29 116.26(11) .
C7 P1 C29 107.82(11) .
C27 N1 P1 110.73(13) .
C27 N1 Ag1 125.32(13) .
P1 N1 Ag1 122.53(10) .
C25 O2 C26 116.3(2) .
O102 Ag10 O102 179.999(1) 2_657
O101 N100 O100 121.4(3) .
O101 N100 O102 119.8(3) .
O100 N100 O102 118.7(3) .
N100 O102 Ag10 108.5(2) .
Cl2 C100 Cl1 113.6(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.0675(17) 2_546
Ag1 N1 2.0676(17) .
C19 C24 1.389(3) .
C19 C20 1.396(3) .
C19 C27 1.527(3) .
C13 C18 1.389(3) .
C13 C14 1.405(3) .
C13 C27 1.540(3) .
C28 C25 1.514(3) .
C28 C29 1.548(3) .
C28 C27 1.591(3) .
C1 C6 1.391(3) .
C1 C2 1.394(3) .
C1 P1 1.794(2) .
C27 N1 1.476(3) .
C29 P1 1.818(2) .
C20 C21 1.396(4) .
C7 C8 1.386(4) .
C7 C12 1.402(3) .
C7 P1 1.803(2) .
C9 C10 1.381(4) .
C9 C8 1.393(4) .
C25 O1 1.208(3) .
C25 O2 1.331(3) .
C24 C23 1.385(4) .
C14 C15 1.379(4) .
C6 C5 1.381(4) .
C18 C17 1.391(4) .
C21 C22 1.384(4) .
C2 C3 1.393(4) .
C15 C16 1.388(4) .
C5 C4 1.385(4) .
C12 C11 1.389(4) .
C23 C22 1.388(4) .
C11 C10 1.384(5) .
C3 C4 1.382(4) .
C16 C17 1.379(5) .
C26 O2 1.447(4) .
P1 N1 1.5993(19) .
Ag10 O102 2.223(3) 2_657
Ag10 O102 2.223(3) .
O100 N100 1.234(4) .
N100 O101 1.225(4) .
N100 O102 1.266(3) .
C100 Cl2 1.712(4) .
C100 Cl1 1.753(4) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139162023
