#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:33:25 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/08/7230881.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_7230881
loop_
_publ_author_name
'Xu, Lin-Yan'
'Yang, Wei'
'Liu, Chao-Fan'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Assembly of silver-oxo complexes based on
 N-diphenylphosphanylmethyl-3-aminopyridine and their structures,
 photocatalysis and photocurrent responses
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              4049
_journal_paper_doi               10.1039/C8CE00715B
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C25 H22 Ag N2 O2 P'
_chemical_formula_sum            'C25 H22 Ag N2 O2 P'
_chemical_formula_weight         521.29
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-31 deposited with the CCDC.
2018-06-13 downloaded from the CCDC.
;
_cell_angle_alpha                97.163(4)
_cell_angle_beta                 92.151(5)
_cell_angle_gamma                117.293(6)
_cell_formula_units_Z            2
_cell_length_a                   9.5636(6)
_cell_length_b                   9.8309(5)
_cell_length_c                   13.5810(7)
_cell_measurement_reflns_used    3462
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      26.6520
_cell_measurement_theta_min      3.5490
_cell_volume                     1119.35(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0393
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11574
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.869
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.308
_diffrn_reflns_theta_min         2.832
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         5832
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0220P)²+0.3579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0743
_refine_ls_wR_factor_ref         0.0892
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4122
_reflns_number_total             6711
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00715b2.cif
_cod_data_source_block           a_CCDC4
_cod_depositor_comments
'Adding full bibliography for 7230876--7230881.cif.'
_cod_database_code               7230881
_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_min   0.789
_shelx_estimated_absorpt_t_max   0.865
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
Ag1 Ag 0.45074(4) 0.63364(3) 0.42747(2) 0.03562(10) Uani 1 1 d . .
P1 P 0.22551(11) 0.57201(10) 0.31755(6) 0.0271(2) Uani 1 1 d . .
O1 O 0.4028(3) 0.5203(3) 0.57589(17) 0.0383(6) Uani 1 1 d . .
O2 O 0.3323(3) 0.6980(3) 0.63740(18) 0.0453(7) Uani 1 1 d . .
N1 N 0.1450(4) 0.7218(3) 0.4717(2) 0.0330(7) Uani 1 1 d . .
H1 H 0.171685 0.710518 0.530927 0.040 Uiso 1 1 calc R U
N2 N 0.3232(4) 1.1446(3) 0.5070(2) 0.0331(7) Uani 1 1 d . .
C1 C 0.0749(4) 0.5867(4) 0.3940(2) 0.0311(8) Uani 1 1 d . .
H1A H -0.005535 0.593038 0.350713 0.037 Uiso 1 1 calc R U
H1B H 0.022468 0.493045 0.424612 0.037 Uiso 1 1 calc R U
C2 C 0.1714(4) 0.8683(4) 0.4559(2) 0.0270(8) Uani 1 1 d . .
C3 C 0.0760(5) 0.8920(4) 0.3871(3) 0.0412(10) Uani 1 1 d . .
H3 H -0.006646 0.807778 0.345096 0.049 Uiso 1 1 calc R U
C4 C 0.1060(5) 1.0421(5) 0.3821(3) 0.0493(12) Uani 1 1 d . .
H4 H 0.041866 1.060354 0.336983 0.059 Uiso 1 1 calc R U
C5 C 0.2270(5) 1.1640(4) 0.4417(3) 0.0413(10) Uani 1 1 d . .
H5 H 0.243956 1.264991 0.437290 0.050 Uiso 1 1 calc R U
C6 C 0.2931(4) 0.9986(4) 0.5126(2) 0.0289(8) Uani 1 1 d . .
H6 H 0.359238 0.983885 0.558348 0.035 Uiso 1 1 calc R U
C7 C 0.1240(4) 0.3770(4) 0.2456(2) 0.0267(8) Uani 1 1 d . .
C8 C -0.0368(5) 0.2791(4) 0.2408(3) 0.0333(8) Uani 1 1 d . .
H8 H -0.101096 0.312073 0.276401 0.040 Uiso 1 1 calc R U
C9 C -0.1037(5) 0.1324(4) 0.1836(3) 0.0392(9) Uani 1 1 d . .
H9 H -0.213041 0.066666 0.180517 0.047 Uiso 1 1 calc R U
C10 C -0.0106(6) 0.0833(5) 0.1315(3) 0.0440(10) Uani 1 1 d . .
H10 H -0.056307 -0.015908 0.092705 0.053 Uiso 1 1 calc R U
C11 C 0.1491(6) 0.1787(5) 0.1361(3) 0.0476(11) Uani 1 1 d . .
H11 H 0.212585 0.144864 0.100301 0.057 Uiso 1 1 calc R U
C12 C 0.2167(5) 0.3243(4) 0.1930(3) 0.0375(9) Uani 1 1 d . .
H12 H 0.326448 0.388608 0.196383 0.045 Uiso 1 1 calc R U
C13 C 0.2439(4) 0.6933(4) 0.2219(3) 0.0303(8) Uani 1 1 d . .
C14 C 0.3839(6) 0.8242(5) 0.2210(3) 0.0580(13) Uani 1 1 d . .
H14 H 0.469888 0.850916 0.268609 0.070 Uiso 1 1 calc R U
C15 C 0.3981(7) 0.9184(6) 0.1482(4) 0.0864(19) Uani 1 1 d . .
H15 H 0.493376 1.009614 0.148449 0.104 Uiso 1 1 calc R U
C16 C 0.2760(7) 0.8794(6) 0.0776(4) 0.0635(14) Uani 1 1 d . .
H16 H 0.287725 0.942064 0.028436 0.076 Uiso 1 1 calc R U
C17 C 0.1364(6) 0.7493(5) 0.0782(3) 0.0520(12) Uani 1 1 d . .
H17 H 0.051420 0.722796 0.029820 0.062 Uiso 1 1 calc R U
C18 C 0.1197(5) 0.6565(5) 0.1496(3) 0.0454(10) Uani 1 1 d . .
H18 H 0.022968 0.566991 0.149427 0.055 Uiso 1 1 calc R U
C19 C 0.3621(4) 0.5884(4) 0.6443(3) 0.0321(8) Uani 1 1 d . .
C20 C 0.3445(4) 0.5289(4) 0.7434(3) 0.0316(8) Uani 1 1 d . .
C21 C 0.3236(5) 0.3814(4) 0.7498(3) 0.0419(10) Uani 1 1 d . .
H21 H 0.317798 0.315888 0.691350 0.050 Uiso 1 1 calc R U
C22 C 0.3112(6) 0.3288(5) 0.8399(3) 0.0566(12) Uani 1 1 d . .
H22 H 0.295817 0.227865 0.842572 0.068 Uiso 1 1 calc R U
C23 C 0.3212(6) 0.4233(6) 0.9254(4) 0.0639(14) Uani 1 1 d . .
H23 H 0.313724 0.387108 0.986825 0.077 Uiso 1 1 calc R U
C24 C 0.3420(6) 0.5706(6) 0.9228(3) 0.0624(14) Uani 1 1 d . .
H24 H 0.349270 0.635402 0.981920 0.075 Uiso 1 1 calc R U
C25 C 0.3523(5) 0.6227(5) 0.8309(3) 0.0483(11) Uani 1 1 d . .
H25 H 0.364758 0.722702 0.828322 0.058 Uiso 1 1 calc R U
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'
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'
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
N2 Ag1 P1 135.84(7) 2_676 .
N2 Ag1 O1 96.67(9) 2_676 .
P1 Ag1 O1 116.31(7) . .
N2 Ag1 O1 90.76(9) 2_676 2_666
P1 Ag1 O1 124.77(6) . 2_666
O1 Ag1 O1 74.16(9) . 2_666
C7 P1 C13 102.25(15) . .
C7 P1 C1 104.46(16) . .
C13 P1 C1 104.71(15) . .
C7 P1 Ag1 117.42(10) . .
C13 P1 Ag1 118.97(13) . .
C1 P1 Ag1 107.50(11) . .
C19 O1 Ag1 114.8(2) . .
C19 O1 Ag1 134.1(2) . 2_666
Ag1 O1 Ag1 105.84(9) . 2_666
C2 N1 C1 123.0(3) . .
C2 N1 H1 118.5 . .
C1 N1 H1 118.5 . .
C6 N2 C5 117.2(3) . .
C6 N2 Ag1 126.5(2) . 2_676
C5 N2 Ag1 115.1(2) . 2_676
N1 C1 P1 111.7(3) . .
N1 C1 H1A 109.3 . .
P1 C1 H1A 109.3 . .
N1 C1 H1B 109.3 . .
P1 C1 H1B 109.3 . .
H1A C1 H1B 107.9 . .
C6 C2 N1 119.8(3) . .
C6 C2 C3 117.1(3) . .
N1 C2 C3 123.1(3) . .
C4 C3 C2 118.4(3) . .
C4 C3 H3 120.8 . .
C2 C3 H3 120.8 . .
C5 C4 C3 120.8(3) . .
C5 C4 H4 119.6 . .
C3 C4 H4 119.6 . .
N2 C5 C4 122.0(3) . .
N2 C5 H5 119.0 . .
C4 C5 H5 119.0 . .
N2 C6 C2 124.5(3) . .
N2 C6 H6 117.8 . .
C2 C6 H6 117.8 . .
C8 C7 C12 118.5(3) . .
C8 C7 P1 124.5(3) . .
C12 C7 P1 117.0(3) . .
C7 C8 C9 120.4(3) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 120.2(4) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C11 C10 C9 120.1(4) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.2(4) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C11 C12 C7 120.6(4) . .
C11 C12 H12 119.7 . .
C7 C12 H12 119.7 . .
C14 C13 C18 118.7(3) . .
C14 C13 P1 119.3(3) . .
C18 C13 P1 122.0(3) . .
C13 C14 C15 119.5(4) . .
C13 C14 H14 120.2 . .
C15 C14 H14 120.2 . .
C16 C15 C14 120.8(5) . .
C16 C15 H15 119.6 . .
C14 C15 H15 119.6 . .
C15 C16 C17 119.9(4) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120.1(4) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 121.0(4) . .
C17 C18 H18 119.5 . .
C13 C18 H18 119.5 . .
O2 C19 O1 125.9(3) . .
O2 C19 C20 117.6(3) . .
O1 C19 C20 116.6(3) . .
C21 C20 C25 118.0(3) . .
C21 C20 C19 121.3(3) . .
C25 C20 C19 120.7(3) . .
C22 C21 C20 121.3(4) . .
C22 C21 H21 119.4 . .
C20 C21 H21 119.4 . .
C23 C22 C21 120.0(4) . .
C23 C22 H22 120.0 . .
C21 C22 H22 120.0 . .
C22 C23 C24 120.8(4) . .
C22 C23 H23 119.6 . .
C24 C23 H23 119.6 . .
C23 C24 C25 119.0(4) . .
C23 C24 H24 120.5 . .
C25 C24 H24 120.5 . .
C20 C25 C24 120.9(4) . .
C20 C25 H25 119.5 . .
C24 C25 H25 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.296(3) 2_676
Ag1 P1 2.3604(9) .
Ag1 O1 2.382(2) .
Ag1 O1 2.487(2) 2_666
P1 C7 1.824(3) .
P1 C13 1.830(3) .
P1 C1 1.854(4) .
O1 C19 1.255(4) .
O2 C19 1.247(4) .
N1 C2 1.390(4) .
N1 C1 1.452(4) .
N1 H1 0.8700 .
N2 C6 1.341(4) .
N2 C5 1.346(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 C6 1.381(5) .
C2 C3 1.395(4) .
C3 C4 1.380(5) .
C3 H3 0.9400 .
C4 C5 1.359(5) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 H6 0.9400 .
C7 C8 1.384(5) .
C7 C12 1.393(5) .
C8 C9 1.389(5) .
C8 H8 0.9400 .
C9 C10 1.372(5) .
C9 H9 0.9400 .
C10 C11 1.371(6) .
C10 H10 0.9400 .
C11 C12 1.379(5) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C14 1.369(5) .
C13 C18 1.392(5) .
C14 C15 1.405(6) .
C14 H14 0.9400 .
C15 C16 1.358(7) .
C15 H15 0.9400 .
C16 C17 1.362(6) .
C16 H16 0.9400 .
C17 C18 1.376(5) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 C20 1.518(5) .
C20 C21 1.385(5) .
C20 C25 1.387(5) .
C21 C22 1.375(5) .
C21 H21 0.9400 .
C22 C23 1.364(6) .
C22 H22 0.9400 .
C23 C24 1.374(6) .
C23 H23 0.9400 .
C24 C25 1.397(6) .
C24 H24 0.9400 .
C25 H25 0.9400 .
