#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:39:41 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185301 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/91/7039182.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_7039182
loop_
_publ_author_name
'Wang, Jian-Feng'
'Liu, Shi-Yuan'
'Liu, Chun-Yu'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Silver(i) complexes with a P-N hybrid ligand and oxyanions: synthesis,
 structures, photocatalysis and photocurrent responses.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9294
_journal_page_last               9306
_journal_paper_doi               10.1039/c6dt01211f
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C62 H56 Ag4 N8 O12 P4'
_chemical_formula_sum            'C62 H56 Ag4 N8 O12 P4'
_chemical_formula_weight         1660.50
_chemical_name_systematic
;
 ?
;
_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_update_record
;
2016-01-31 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                115.21(3)
_cell_angle_beta                 101.54(3)
_cell_angle_gamma                96.00(3)
_cell_formula_units_Z            1
_cell_length_a                   9.777(2)
_cell_length_b                   13.823(3)
_cell_length_c                   14.107(3)
_cell_measurement_reflns_used    5853
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      3.0123
_cell_volume                     1650.9(8)
_computing_cell_refinement       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_collection       'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_data_reduction        'CrystalClear, Ver. 1.30 (Rigaku/MSC, 2001)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       /w
_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  0.0234
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15793
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.472
_diffrn_reflns_theta_min         3.012
_exptl_absorpt_coefficient_mu    1.331
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Jacobson, R. (1998) Private communication to Rigaku Company, Tokyo, Japan.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_description       block
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.742
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         7420
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0363
_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)+(0.0534P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.1008
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5447
_reflns_number_total             7420
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt01211f2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7039182--7039188.cif.
;
_cod_original_cell_volume        1650.8(7)
_cod_database_code               7039182
_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   0.777
_shelx_estimated_absorpt_t_max   0.777
_shelxl_version_number           2013-2
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 0.67781(3) 0.31036(3) 0.22065(2) 0.06266(11) Uani 1 1 d . .
Ag2 Ag 0.81270(3) 0.66155(2) 0.48365(2) 0.05235(10) Uani 1 1 d . .
P1 P 0.43333(8) 0.24778(6) 0.19419(6) 0.04029(18) Uani 1 1 d . .
P2 P 0.32082(9) 0.20334(6) 0.51674(7) 0.0441(2) Uani 1 1 d . .
N1 N 0.4756(3) 0.2774(2) 0.4047(2) 0.0429(6) Uani 1 1 d . .
N2 N 0.7755(3) 0.51204(18) 0.51030(19) 0.0384(5) Uani 1 1 d . .
N3 N 0.8166(3) 0.5044(3) 0.2114(3) 0.0561(7) Uani 1 1 d . .
N4 N 0.9405(3) 0.2302(2) 0.2881(3) 0.0607(8) Uani 1 1 d . .
O1 O 0.8068(3) 0.49895(19) 0.29745(19) 0.0586(6) Uani 1 1 d . .
O2 O 0.7644(3) 0.4215(3) 0.1236(2) 0.0905(10) Uani 1 1 d . .
O3 O 0.8775(3) 0.5904(3) 0.2193(3) 0.0960(11) Uani 1 1 d . .
O4 O 0.8768(4) 0.2372(3) 0.2086(3) 0.1102(13) Uani 1 1 d . U
O5 O 0.9120(4) 0.2783(3) 0.3736(3) 0.1082(12) Uani 1 1 d . .
O6 O 1.0465(3) 0.1913(3) 0.2901(3) 0.1002(11) Uani 1 1 d . .
C1 C 0.3801(3) 0.2956(2) 0.3237(2) 0.0398(7) Uani 1 1 d . .
H1A H 0.3804 0.3739 0.3526 0.048 Uiso 1 1 calc R U
H1B H 0.2826 0.2567 0.3090 0.048 Uiso 1 1 calc R U
C2 C 0.4278(3) 0.1799(2) 0.4162(2) 0.0430(7) Uani 1 1 d . .
H2A H 0.5118 0.1537 0.4384 0.052 Uiso 1 1 calc R U
H2B H 0.3700 0.1222 0.3450 0.052 Uiso 1 1 calc R U
C3 C 0.6061(3) 0.3489(2) 0.4672(2) 0.0353(6) Uani 1 1 d . .
C4 C 0.7007(3) 0.3334(3) 0.5445(3) 0.0488(8) Uani 1 1 d . .
H4 H 0.6763 0.2737 0.5580 0.059 Uiso 1 1 calc R U
C5 C 0.8305(4) 0.4061(3) 0.6016(3) 0.0545(9) Uani 1 1 d . .
H5 H 0.8952 0.3957 0.6537 0.065 Uiso 1 1 calc R U
C6 C 0.8654(3) 0.4937(2) 0.5822(3) 0.0474(8) Uani 1 1 d . .
H6 H 0.9549 0.5418 0.6206 0.057 Uiso 1 1 calc R U
C7 C 0.6490(3) 0.4417(2) 0.4546(2) 0.0357(6) Uani 1 1 d . .
H7 H 0.5857 0.4555 0.4044 0.043 Uiso 1 1 calc R U
C8 C 0.3088(3) 0.2898(2) 0.1129(2) 0.0426(7) Uani 1 1 d . .
C9 C 0.1777(4) 0.3086(3) 0.1296(3) 0.0607(9) Uani 1 1 d . .
H9 H 0.1492 0.2986 0.1852 0.073 Uiso 1 1 calc R U
C10 C 0.0871(4) 0.3420(4) 0.0660(4) 0.0742(12) Uani 1 1 d . .
H10 H -0.0004 0.3571 0.0801 0.089 Uiso 1 1 calc R U
C11 C 0.1264(5) 0.3529(4) -0.0180(3) 0.0749(12) Uani 1 1 d . .
H11 H 0.0646 0.3737 -0.0627 0.090 Uiso 1 1 calc R U
C12 C 0.2538(5) 0.3336(4) -0.0363(3) 0.0821(13) Uani 1 1 d . .
H12 H 0.2795 0.3407 -0.0942 0.099 Uiso 1 1 calc R U
C13 C 0.3474(4) 0.3034(3) 0.0294(3) 0.0628(10) Uani 1 1 d . .
H13 H 0.4367 0.2923 0.0170 0.075 Uiso 1 1 calc R U
C14 C 0.3775(4) 0.1000(3) 0.1352(3) 0.0545(9) Uani 1 1 d . .
C15 C 0.4801(6) 0.0399(3) 0.1379(4) 0.0831(14) Uani 1 1 d . .
H15 H 0.5771 0.0754 0.1668 0.100 Uiso 1 1 calc R U
C16 C 0.4421(9) -0.0731(4) 0.0982(5) 0.117(2) Uani 1 1 d . .
H16 H 0.5128 -0.1132 0.1033 0.140 Uiso 1 1 calc R U
C17 C 0.3007(10) -0.1257(4) 0.0514(4) 0.117(2) Uani 1 1 d . .
H17 H 0.2749 -0.2023 0.0214 0.140 Uiso 1 1 calc R U
C18 C 0.1985(8) -0.0671(4) 0.0486(5) 0.123(2) Uani 1 1 d . .
H18 H 0.1018 -0.1031 0.0173 0.148 Uiso 1 1 calc R U
C19 C 0.2365(5) 0.0465(3) 0.0922(4) 0.0930(16) Uani 1 1 d . .
H19 H 0.1649 0.0869 0.0920 0.112 Uiso 1 1 calc R U
C20 C 0.2316(4) 0.0642(3) 0.4771(4) 0.0626(11) Uani 1 1 d . .
C21 C 0.2367(6) 0.0209(4) 0.5490(5) 0.0924(16) Uani 1 1 d . .
H21 H 0.2950 0.0613 0.6208 0.111 Uiso 1 1 calc R U
C22 C 0.1560(8) -0.0825(5) 0.5160(8) 0.136(3) Uani 1 1 d . .
H22 H 0.1594 -0.1112 0.5658 0.163 Uiso 1 1 calc R U
C23 C 0.0729(8) -0.1418(5) 0.4130(9) 0.155(4) Uani 1 1 d . .
H23 H 0.0207 -0.2122 0.3916 0.186 Uiso 1 1 calc R U
C24 C 0.0627(5) -0.1013(4) 0.3380(6) 0.123(3) Uani 1 1 d . .
H24 H 0.0035 -0.1434 0.2667 0.148 Uiso 1 1 calc R U
C25 C 0.1422(4) 0.0042(3) 0.3700(5) 0.0834(14) Uani 1 1 d . .
H25 H 0.1356 0.0338 0.3208 0.100 Uiso 1 1 calc R U
C26 C 0.4522(4) 0.2466(3) 0.6444(3) 0.0542(9) Uani 1 1 d . .
C27 C 0.5524(4) 0.1860(3) 0.6602(3) 0.0698(12) Uani 1 1 d . .
H27 H 0.5496 0.1166 0.6044 0.084 Uiso 1 1 calc R U
C28 C 0.6566(5) 0.2293(5) 0.7596(4) 0.0933(16) Uani 1 1 d . .
H28 H 0.7247 0.1888 0.7696 0.112 Uiso 1 1 calc R U
C29 C 0.6620(6) 0.3283(6) 0.8418(4) 0.1107(19) Uani 1 1 d . .
H29 H 0.7334 0.3565 0.9080 0.133 Uiso 1 1 calc R U
C30 C 0.5625(7) 0.3868(5) 0.8276(4) 0.1105(19) Uani 1 1 d . .
H30 H 0.5635 0.4543 0.8855 0.133 Uiso 1 1 calc R U
C31 C 0.4591(5) 0.3477(3) 0.7282(3) 0.0753(12) Uani 1 1 d . .
H31 H 0.3943 0.3905 0.7185 0.090 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'
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'
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_3
O4 Ag1 P1 137.19(11) .
O4 Ag1 O1 95.01(13) .
P1 Ag1 O1 127.47(7) .
N2 Ag2 P2 134.81(7) 2_666
C8 P1 C14 106.10(16) .
C8 P1 C1 103.09(14) .
C14 P1 C1 102.32(15) .
C8 P1 Ag1 116.47(11) .
C14 P1 Ag1 114.20(13) .
C1 P1 Ag1 113.12(10) .
C26 P2 C20 105.75(19) .
C26 P2 C2 104.29(15) .
C20 P2 C2 101.63(15) .
C26 P2 Ag2 113.24(11) 2_666
C20 P2 Ag2 121.15(12) 2_666
C2 P2 Ag2 108.99(11) 2_666
C3 N1 C1 121.2(2) .
C3 N1 C2 122.1(2) .
C1 N1 C2 116.7(2) .
C6 N2 C7 118.6(3) .
C6 N2 Ag2 124.6(2) .
C7 N2 Ag2 116.64(19) .
O3 N3 O2 123.3(4) .
O3 N3 O1 118.8(3) .
O2 N3 O1 117.8(3) .
O5 N4 O6 117.5(4) .
O5 N4 O4 119.0(4) .
O6 N4 O4 122.5(4) .
N3 O1 Ag1 100.5(2) .
N4 O4 Ag1 117.0(3) .
N1 C1 P1 111.9(2) .
N1 C1 H1A 109.2 .
P1 C1 H1A 109.2 .
N1 C1 H1B 109.2 .
P1 C1 H1B 109.2 .
H1A C1 H1B 107.9 .
N1 C2 P2 113.9(2) .
N1 C2 H2A 108.8 .
P2 C2 H2A 108.8 .
N1 C2 H2B 108.8 .
P2 C2 H2B 108.8 .
H2A C2 H2B 107.7 .
N1 C3 C4 122.7(3) .
N1 C3 C7 120.8(3) .
C4 C3 C7 116.4(3) .
C5 C4 C3 119.7(3) .
C5 C4 H4 120.2 .
C3 C4 H4 120.2 .
C6 C5 C4 120.0(3) .
C6 C5 H5 120.0 .
C4 C5 H5 120.0 .
N2 C6 C5 121.7(3) .
N2 C6 H6 119.2 .
C5 C6 H6 119.2 .
N2 C7 C3 123.6(3) .
N2 C7 H7 118.2 .
C3 C7 H7 118.2 .
C9 C8 C13 118.2(3) .
C9 C8 P1 123.6(3) .
C13 C8 P1 118.2(3) .
C8 C9 C10 121.3(4) .
C8 C9 H9 119.3 .
C10 C9 H9 119.3 .
C11 C10 C9 119.4(4) .
C11 C10 H10 120.3 .
C9 C10 H10 120.3 .
C12 C11 C10 120.1(4) .
C12 C11 H11 120.0 .
C10 C11 H11 120.0 .
C11 C12 C13 120.9(4) .
C11 C12 H12 119.6 .
C13 C12 H12 119.6 .
C8 C13 C12 120.0(4) .
C8 C13 H13 120.0 .
C12 C13 H13 120.0 .
C15 C14 C19 118.7(4) .
C15 C14 P1 118.6(3) .
C19 C14 P1 122.6(3) .
C14 C15 C16 120.7(5) .
C14 C15 H15 119.7 .
C16 C15 H15 119.7 .
C17 C16 C15 119.7(6) .
C17 C16 H16 120.1 .
C15 C16 H16 120.1 .
C18 C17 C16 120.0(5) .
C18 C17 H17 120.0 .
C16 C17 H17 120.0 .
C17 C18 C19 120.1(6) .
C17 C18 H18 119.9 .
C19 C18 H18 119.9 .
C14 C19 C18 120.7(5) .
C14 C19 H19 119.7 .
C18 C19 H19 119.7 .
C21 C20 C25 119.7(4) .
C21 C20 P2 123.1(4) .
C25 C20 P2 116.8(3) .
C20 C21 C22 120.3(6) .
C20 C21 H21 119.9 .
C22 C21 H21 119.9 .
C23 C22 C21 120.5(7) .
C23 C22 H22 119.8 .
C21 C22 H22 119.8 .
C22 C23 C24 121.4(6) .
C22 C23 H23 119.3 .
C24 C23 H23 119.3 .
C23 C24 C25 119.2(7) .
C23 C24 H24 120.4 .
C25 C24 H24 120.4 .
C20 C25 C24 118.9(5) .
C20 C25 H25 120.6 .
C24 C25 H25 120.6 .
C31 C26 C27 118.7(4) .
C31 C26 P2 117.8(3) .
C27 C26 P2 123.4(3) .
C28 C27 C26 119.5(4) .
C28 C27 H27 120.3 .
C26 C27 H27 120.3 .
C29 C28 C27 121.5(4) .
C29 C28 H28 119.2 .
C27 C28 H28 119.2 .
C28 C29 C30 119.2(5) .
C28 C29 H29 120.4 .
C30 C29 H29 120.4 .
C29 C30 C31 121.0(5) .
C29 C30 H30 119.5 .
C31 C30 H30 119.5 .
C26 C31 C30 120.1(4) .
C26 C31 H31 120.0 .
C30 C31 H31 120.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 O4 2.288(3) .
Ag1 P1 2.3530(11) .
Ag1 O1 2.433(3) .
Ag2 N2 2.259(2) .
Ag2 P2 2.3889(10) 2_666
P1 C8 1.813(3) .
P1 C14 1.817(3) .
P1 C1 1.863(3) .
P2 C26 1.802(4) .
P2 C20 1.819(3) .
P2 C2 1.867(3) .
P2 Ag2 2.3889(10) 2_666
N1 C3 1.388(4) .
N1 C1 1.452(4) .
N1 C2 1.464(4) .
N2 C6 1.332(4) .
N2 C7 1.342(4) .
N3 O3 1.221(4) .
N3 O2 1.235(4) .
N3 O1 1.269(4) .
N4 O5 1.209(4) .
N4 O6 1.217(4) .
N4 O4 1.218(4) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C3 C4 1.388(4) .
C3 C7 1.402(4) .
C4 C5 1.380(4) .
C4 H4 0.9400 .
C5 C6 1.374(4) .
C5 H5 0.9400 .
C6 H6 0.9400 .
C7 H7 0.9400 .
C8 C9 1.380(5) .
C8 C13 1.386(5) .
C9 C10 1.387(5) .
C9 H9 0.9400 .
C10 C11 1.376(6) .
C10 H10 0.9400 .
C11 C12 1.352(6) .
C11 H11 0.9400 .
C12 C13 1.393(5) .
C12 H12 0.9400 .
C13 H13 0.9400 .
C14 C15 1.372(5) .
C14 C19 1.373(6) .
C15 C16 1.393(6) .
C15 H15 0.9400 .
C16 C17 1.375(9) .
C16 H16 0.9400 .
C17 C18 1.355(8) .
C17 H17 0.9400 .
C18 C19 1.396(6) .
C18 H18 0.9400 .
C19 H19 0.9400 .
C20 C21 1.377(6) .
C20 C25 1.409(6) .
C21 C22 1.389(7) .
C21 H21 0.9400 .
C22 C23 1.348(11) .
C22 H22 0.9400 .
C23 C24 1.385(11) .
C23 H23 0.9400 .
C24 C25 1.412(6) .
C24 H24 0.9400 .
C25 H25 0.9400 .
C26 C31 1.376(5) .
C26 C27 1.398(5) .
C27 C28 1.395(6) .
C27 H27 0.9400 .
C28 C29 1.353(7) .
C28 H28 0.9400 .
C29 C30 1.365(7) .
C29 H29 0.9400 .
C30 C31 1.398(6) .
C30 H30 0.9400 .
C31 H31 0.9400 .
