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#$Date: 2019-11-17 08:33:25 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228879 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/08/7230876.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_7230876
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         'C40 H34 Ag2 F6 N4 O4 P2'
_chemical_formula_sum            'C40 H34 Ag2 F6 N4 O4 P2'
_chemical_formula_weight         1026.39
_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                104.520(5)
_cell_angle_beta                 101.610(6)
_cell_angle_gamma                108.748(6)
_cell_formula_units_Z            1
_cell_length_a                   9.1895(6)
_cell_length_b                   10.5129(6)
_cell_length_c                   11.6426(8)
_cell_measurement_reflns_used    3973
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.7160
_cell_measurement_theta_min      3.6630
_cell_volume                     981.14(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 0.997
_diffrn_measured_fraction_theta_max 0.867
_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  0.0256
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.867
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9170
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.166
_diffrn_reflns_theta_min         3.183
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.714
_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            brown
_exptl_crystal_density_diffrn    1.737
_exptl_crystal_description       block
_exptl_crystal_F_000             512.0
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.362
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0653
_refine_ls_R_factor_gt           0.0455
_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)+(0.0519P)²+0.8408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1016
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3949
_reflns_number_total             5801
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00715b2.cif
_cod_data_source_block           a
_cod_depositor_comments
'Adding full bibliography for 7230876--7230881.cif.'
_cod_database_code               7230876
_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   0.723
_shelx_estimated_absorpt_t_max   0.802
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 0.54767(3) 0.22969(3) 0.57805(3) 0.03705(11) Uani 1 1 d . .
P1 P 0.33426(10) 0.30582(9) 0.60349(8) 0.02447(19) Uani 1 1 d . .
N1 N 0.1744(4) 0.0922(3) 0.6864(3) 0.0331(7) Uani 1 1 d . .
H1 H 0.131153 0.110485 0.745219 0.040 Uiso 1 1 calc R U
N2 N 0.3944(4) -0.1311(3) 0.5942(3) 0.0316(7) Uani 1 1 d . .
C1 C 0.1522(4) 0.1533(4) 0.5899(3) 0.0284(7) Uani 1 1 d . .
H1A H 0.063516 0.185496 0.592158 0.034 Uiso 1 1 calc R U
H1B H 0.120223 0.078853 0.508818 0.034 Uiso 1 1 calc R U
C2 C 0.2600(4) 0.0066(3) 0.6915(3) 0.0272(7) Uani 1 1 d . .
C3 C 0.2978(5) -0.0302(4) 0.7976(4) 0.0367(9) Uani 1 1 d . .
H3 H 0.263808 0.001656 0.866262 0.044 Uiso 1 1 calc R U
C4 C 0.3858(6) -0.1139(4) 0.7996(4) 0.0427(10) Uani 1 1 d . .
H4 H 0.413270 -0.139193 0.870460 0.051 Uiso 1 1 calc R U
C5 C 0.4339(5) -0.1608(4) 0.6979(4) 0.0369(9) Uani 1 1 d . .
H5 H 0.496678 -0.215591 0.701785 0.044 Uiso 1 1 calc R U
C6 C 0.3103(4) -0.0484(4) 0.5914(3) 0.0287(7) Uani 1 1 d . .
H6 H 0.283684 -0.026255 0.518684 0.034 Uiso 1 1 calc R U
C7 C 0.2419(4) 0.3576(4) 0.4792(3) 0.0260(7) Uani 1 1 d . .
C8 C 0.1919(5) 0.2616(4) 0.3570(4) 0.0378(9) Uani 1 1 d . .
H8 H 0.212435 0.177920 0.341785 0.045 Uiso 1 1 calc R U
C9 C 0.1123(5) 0.2909(5) 0.2593(4) 0.0447(10) Uani 1 1 d . .
H9 H 0.076477 0.225629 0.177682 0.054 Uiso 1 1 calc R U
C10 C 0.0848(5) 0.4158(5) 0.2807(4) 0.0464(10) Uani 1 1 d . .
H10 H 0.031643 0.435401 0.213570 0.056 Uiso 1 1 calc R U
C11 C 0.1352(5) 0.5111(5) 0.4001(4) 0.0414(10) Uani 1 1 d . .
H11 H 0.117347 0.596030 0.414400 0.050 Uiso 1 1 calc R U
C12 C 0.2128(4) 0.4815(4) 0.4996(4) 0.0329(8) Uani 1 1 d . .
H12 H 0.245551 0.545996 0.581229 0.039 Uiso 1 1 calc R U
C13 C 0.3709(4) 0.4415(4) 0.7496(3) 0.0268(7) Uani 1 1 d . .
C14 C 0.2511(5) 0.4474(4) 0.8047(4) 0.0355(8) Uani 1 1 d . .
H14 H 0.144079 0.381187 0.764016 0.043 Uiso 1 1 calc R U
C15 C 0.2891(6) 0.5508(4) 0.9198(4) 0.0410(9) Uani 1 1 d . .
H15 H 0.207945 0.552797 0.957223 0.049 Uiso 1 1 calc R U
C16 C 0.4451(6) 0.6503(4) 0.9792(4) 0.0440(10) Uani 1 1 d . .
H16 H 0.470256 0.720722 1.056545 0.053 Uiso 1 1 calc R U
C17 C 0.5636(5) 0.6456(4) 0.9243(4) 0.0452(10) Uani 1 1 d . .
H17 H 0.670003 0.713546 0.964042 0.054 Uiso 1 1 calc R U
C18 C 0.5271(5) 0.5412(4) 0.8107(4) 0.0369(9) Uani 1 1 d . .
H18 H 0.609439 0.538152 0.774874 0.044 Uiso 1 1 calc R U
C19 C 0.7982(5) 0.1660(5) 0.7680(4) 0.0398(9) Uani 1 1 d . .
C20 C 0.8691(6) 0.1630(6) 0.8980(4) 0.0490(11) Uani 1 1 d . .
O1 O 0.6966(4) 0.2180(4) 0.7605(3) 0.0578(9) Uani 1 1 d . .
O2 O 0.8550(5) 0.1168(6) 0.6910(3) 0.0937(16) Uani 1 1 d . .
F1 F 0.7755(4) 0.1511(5) 0.9664(3) 0.0880(11) Uani 1 1 d . .
F2 F 0.9864(5) 0.2921(6) 0.9680(4) 0.135(2) Uani 1 1 d . .
F3 F 0.9424(10) 0.0831(8) 0.9009(4) 0.204(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'
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 O1 113.51(12) 2_656 .
N2 Ag1 P1 131.83(8) 2_656 .
O1 Ag1 P1 113.68(9) . .
C13 P1 C7 107.05(16) . .
C13 P1 C1 104.73(17) . .
C7 P1 C1 97.54(16) . .
C13 P1 Ag1 117.56(12) . .
C7 P1 Ag1 116.87(12) . .
C1 P1 Ag1 110.63(11) . .
C2 N1 C1 124.1(3) . .
C2 N1 H1 118.0 . .
C1 N1 H1 118.0 . .
C5 N2 C6 118.3(3) . .
C5 N2 Ag1 121.1(3) . 2_656
C6 N2 Ag1 120.5(2) . 2_656
N1 C1 P1 113.9(3) . .
N1 C1 H1A 108.8 . .
P1 C1 H1A 108.8 . .
N1 C1 H1B 108.8 . .
P1 C1 H1B 108.8 . .
H1A C1 H1B 107.7 . .
N1 C2 C3 120.6(3) . .
N1 C2 C6 122.0(3) . .
C3 C2 C6 117.4(3) . .
C4 C3 C2 118.7(4) . .
C4 C3 H3 120.6 . .
C2 C3 H3 120.6 . .
C3 C4 C5 120.0(4) . .
C3 C4 H4 120.0 . .
C5 C4 H4 120.0 . .
N2 C5 C4 122.2(4) . .
N2 C5 H5 118.9 . .
C4 C5 H5 118.9 . .
N2 C6 C2 123.2(3) . .
N2 C6 H6 118.4 . .
C2 C6 H6 118.4 . .
C12 C7 C8 119.4(3) . .
C12 C7 P1 123.7(3) . .
C8 C7 P1 116.9(3) . .
C9 C8 C7 119.7(4) . .
C9 C8 H8 120.2 . .
C7 C8 H8 120.2 . .
C8 C9 C10 120.5(4) . .
C8 C9 H9 119.8 . .
C10 C9 H9 119.8 . .
C11 C10 C9 120.1(4) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.0(4) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C7 C12 C11 120.4(4) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C18 C13 C14 118.7(3) . .
C18 C13 P1 118.0(3) . .
C14 C13 P1 123.3(3) . .
C13 C14 C15 120.3(4) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 120.4(4) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C17 C16 C15 119.4(4) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.5(4) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C13 C18 C17 120.7(4) . .
C13 C18 H18 119.6 . .
C17 C18 H18 119.6 . .
O2 C19 O1 131.6(4) . .
O2 C19 C20 113.4(4) . .
O1 C19 C20 115.0(4) . .
F3 C20 F1 111.7(5) . .
F3 C20 F2 102.0(6) . .
F1 C20 F2 100.2(4) . .
F3 C20 C19 115.2(4) . .
F1 C20 C19 116.5(4) . .
F2 C20 C19 109.0(4) . .
C19 O1 Ag1 125.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N2 2.263(3) 2_656
Ag1 O1 2.339(3) .
Ag1 P1 2.3871(9) .
P1 C13 1.813(4) .
P1 C7 1.819(3) .
P1 C1 1.854(3) .
N1 C2 1.376(5) .
N1 C1 1.439(5) .
N1 H1 0.8700 .
N2 C5 1.331(5) .
N2 C6 1.337(5) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 C3 1.396(5) .
C2 C6 1.399(5) .
C3 C4 1.374(6) .
C3 H3 0.9400 .
C4 C5 1.378(6) .
C4 H4 0.9400 .
C5 H5 0.9400 .
C6 H6 0.9400 .
C7 C12 1.385(5) .
C7 C8 1.404(5) .
C8 C9 1.382(6) .
C8 H8 0.9400 .
C9 C10 1.388(6) .
C9 H9 0.9400 .
C10 C11 1.376(6) .
C10 H10 0.9400 .
C11 C12 1.392(5) .
C11 H11 0.9400 .
C12 H12 0.9400 .
C13 C18 1.383(5) .
C13 C14 1.390(5) .
C14 C15 1.391(6) .
C14 H14 0.9400 .
C15 C16 1.379(6) .
C15 H15 0.9400 .
C16 C17 1.378(7) .
C16 H16 0.9400 .
C17 C18 1.386(6) .
C17 H17 0.9400 .
C18 H18 0.9400 .
C19 O2 1.214(5) .
C19 O1 1.224(5) .
C19 C20 1.535(6) .
C20 F3 1.236(6) .
C20 F1 1.283(5) .
C20 F2 1.349(7) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O2 0.87 2.52 3.038(5) 119.4 1_455
