#------------------------------------------------------------------------------
#$Date: 2019-05-18 04:08:19 +0300 (Sat, 18 May 2019) $
#$Revision: 215287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/34/7123485.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_7123485
loop_
_publ_author_name
'Yang, Mei'
'Wu, Xin-Yi'
'Wang, Hui-Fang'
'Young, david James'
'Ren, Zhi-Gang'
'Lang, Jian-Ping'
_publ_section_title
;
 Novel silver-phosphine coordination polymers incorporating a
 Wurster’s Blue - like radical cation with enhanced photoelectric
 properties
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01711A
_journal_year                    2019
_chemical_formula_moiety         'C58 H52 Ag4 N6 O12 P4, 2(C H2 Cl2)'
_chemical_formula_sum            'C60 H56 Ag4 Cl4 N6 O12 P4'
_chemical_formula_weight         1750.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-10-18 deposited with the CCDC.    2019-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.578(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.2415(8)
_cell_length_b                   13.1850(3)
_cell_length_c                   19.6699(5)
_cell_measurement_reflns_used    6094
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      77.1510
_cell_measurement_theta_min      3.2880
_cell_volume                     6660.7(3)
_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)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 10.4471
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_unetI/netI     0.0568
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17036
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.443
_diffrn_reflns_theta_min         3.442
_diffrn_source                   'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    12.215
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.14173
_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_density_diffrn    1.745
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.806
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7008
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0913
_refine_ls_R_factor_gt           0.0800
_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)+(0.1597P)²+16.6144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2129
_refine_ls_wR_factor_ref         0.2333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5721
_reflns_number_total             7008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc01711a2.cif
_cod_data_source_block           a_CCDC1
_cod_database_code               7123485
_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   0.150
_shelx_estimated_absorpt_t_max   0.262
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.05268(2) 0.18978(4) 0.36008(3) 0.0456(2) Uani 1 1 d . . . . .
Ag2 Ag 0.05245(2) -0.01718(5) 0.21818(3) 0.0476(2) Uani 1 1 d . . . . .
P1 P 0.09249(5) 0.28462(10) 0.47079(8) 0.0266(3) Uani 1 1 d . . . . .
P2 P 0.11876(5) 0.12717(12) 0.72129(8) 0.0295(3) Uani 1 1 d . . . . .
N1 N 0.07759(18) 0.1490(4) 0.5678(3) 0.0273(9) Uani 1 1 d . . . . .
C1 C 0.06955(19) 0.2536(4) 0.5445(3) 0.0236(10) Uani 1 1 d . . . . .
H1A H 0.087920 0.296947 0.588059 0.028 Uiso 1 1 calc R U . . .
H1B H 0.032323 0.269164 0.525550 0.028 Uiso 1 1 calc R U . . .
C2 C 0.12553(19) 0.1237(4) 0.6315(3) 0.0275(11) Uani 1 1 d . . . . .
H2A H 0.152731 0.171657 0.633961 0.033 Uiso 1 1 calc R U . . .
H2B H 0.136647 0.055705 0.624279 0.033 Uiso 1 1 calc R U . . .
C3 C 0.03960(19) 0.0752(4) 0.5341(3) 0.0227(9) Uani 1 1 d . . . . .
C4 C 0.0454(2) -0.0251(4) 0.5600(3) 0.0274(11) Uani 1 1 d . . . . .
H4 H 0.076157 -0.043589 0.601087 0.033 Uiso 1 1 calc R U . . .
C5 C 0.0076(2) -0.0974(4) 0.5273(3) 0.0276(11) Uani 1 1 d . . . . .
H5 H 0.013387 -0.163739 0.546595 0.033 Uiso 1 1 calc R U . . .
C6 C 0.0871(2) 0.4230(5) 0.4655(3) 0.0306(11) Uani 1 1 d . . . . .
C7 C 0.1011(3) 0.4720(6) 0.4137(4) 0.0476(17) Uani 1 1 d . . . . .
H7 H 0.111712 0.434475 0.381839 0.057 Uiso 1 1 calc R U . . .
C8 C 0.0990(4) 0.5789(6) 0.4098(4) 0.057(2) Uani 1 1 d . . . . .
H8 H 0.108989 0.612581 0.375738 0.068 Uiso 1 1 calc R U . . .
C9 C 0.0826(3) 0.6346(5) 0.4548(5) 0.0513(19) Uani 1 1 d . . . . .
H9 H 0.080884 0.705690 0.451188 0.062 Uiso 1 1 calc R U . . .
C10 C 0.0687(3) 0.5861(5) 0.5047(5) 0.0513(19) Uani 1 1 d . . . . .
H10 H 0.057770 0.624452 0.535762 0.062 Uiso 1 1 calc R U . . .
C11 C 0.0704(3) 0.4807(5) 0.5108(4) 0.0405(14) Uani 1 1 d . . . . .
H11 H 0.060361 0.448620 0.545449 0.049 Uiso 1 1 calc R U . . .
C12 C 0.1625(2) 0.2623(5) 0.5218(4) 0.0354(13) Uani 1 1 d . . . . .
C13 C 0.1842(3) 0.1751(6) 0.5069(6) 0.0511(19) Uani 1 1 d . . . . .
H13 H 0.164383 0.132713 0.466629 0.061 Uiso 1 1 calc R U . . .
C14 C 0.2363(4) 0.1518(8) 0.5532(8) 0.080(4) Uani 1 1 d . . . . .
H14 H 0.250943 0.092038 0.544218 0.096 Uiso 1 1 calc R U . . .
C15 C 0.2654(3) 0.2117(10) 0.6092(7) 0.078(3) Uani 1 1 d . . . . .
H15 H 0.300505 0.195249 0.638013 0.094 Uiso 1 1 calc R U . . .
C16 C 0.2446(3) 0.2973(8) 0.6251(6) 0.063(2) Uani 1 1 d . . . . .
H16 H 0.265214 0.338577 0.665612 0.075 Uiso 1 1 calc R U . . .
C17 C 0.1926(3) 0.3237(6) 0.5811(5) 0.0459(16) Uani 1 1 d . . . . .
H17 H 0.178279 0.382727 0.591884 0.055 Uiso 1 1 calc R U . . .
C18 C 0.1855(3) 0.1054(9) 0.7909(6) 0.0749(15) Uani 1 1 d . U . . .
C19 C 0.1919(4) 0.0892(10) 0.8635(6) 0.0805(15) Uani 1 1 d . U . . .
H19 H 0.163450 0.089718 0.876484 0.097 Uiso 1 1 calc R U . . .
C20 C 0.2440(4) 0.0715(10) 0.9182(7) 0.0853(16) Uani 1 1 d . U . . .
H20 H 0.249040 0.052002 0.966680 0.102 Uiso 1 1 calc R U . . .
C21 C 0.2834(4) 0.0814(10) 0.9034(6) 0.0845(16) Uani 1 1 d . U . . .
H21 H 0.316981 0.077192 0.942132 0.101 Uiso 1 1 calc R U . . .
C22 C 0.2775(4) 0.0979(10) 0.8320(6) 0.0807(15) Uani 1 1 d . U . . .
H22 H 0.306944 0.102228 0.821282 0.097 Uiso 1 1 calc R U . . .
C23 C 0.2281(3) 0.1084(9) 0.7753(6) 0.0765(15) Uani 1 1 d . U . . .
H23 H 0.223936 0.117540 0.725778 0.092 Uiso 1 1 calc R U . . .
C24 C 0.1082(2) 0.2618(5) 0.7291(3) 0.0345(12) Uani 1 1 d . . . . .
C25 C 0.0565(3) 0.2966(7) 0.7062(4) 0.0500(18) Uani 1 1 d . . . . .
H25 H 0.029100 0.249721 0.693897 0.060 Uiso 1 1 calc R U . . .
C26 C 0.0463(4) 0.3983(8) 0.7020(5) 0.064(3) Uani 1 1 d . . . . .
H26 H 0.011896 0.421016 0.687104 0.077 Uiso 1 1 calc R U . . .
C27 C 0.0865(5) 0.4685(7) 0.7196(6) 0.072(3) Uani 1 1 d . . . . .
H27 H 0.079172 0.538341 0.714784 0.086 Uiso 1 1 calc R U . . .
C28 C 0.1375(5) 0.4347(7) 0.7444(6) 0.066(2) Uani 1 1 d . . . . .
H28 H 0.164915 0.481869 0.759230 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1483(3) 0.3309(6) 0.7475(5) 0.0497(17) Uani 1 1 d . . . . .
H29 H 0.182715 0.308340 0.762152 0.060 Uiso 1 1 calc R U . . .
N2 N 0.0648(2) -0.0491(4) 0.3864(3) 0.0353(11) Uani 1 1 d . . . . .
O1 O 0.03584(16) 0.0137(3) 0.3347(2) 0.0300(8) Uani 1 1 d . . . . .
O2 O 0.0496(3) -0.1358(5) 0.3824(5) 0.079(2) Uani 1 1 d . . . . .
O3 O 0.1046(2) -0.0181(5) 0.4355(4) 0.0619(16) Uani 1 1 d . . . . .
N3 N 0.0734(6) 0.2396(10) 0.2208(5) 0.107(2) Uani 1 1 d . U . . .
O4 O 0.0436(3) 0.1763(4) 0.2314(3) 0.0532(13) Uani 1 1 d . . . . .
O5 O 0.1079(4) 0.2786(8) 0.2718(4) 0.108(2) Uani 1 1 d . U . . .
O6 O 0.0597(4) 0.2765(8) 0.1577(4) 0.108(2) Uani 1 1 d . U . . .
C30 C 0.1726(5) 0.1609(10) 0.0846(8) 0.091(4) Uani 0.5 1 d . . P A 1
H30A H 0.156094 0.227095 0.081651 0.109 Uiso 0.5 1 calc R U P A 1
H30B H 0.145793 0.113870 0.052389 0.109 Uiso 0.5 1 calc R U P A 1
Cl1 Cl 0.1956(4) 0.1189(6) 0.1734(4) 0.114(3) Uani 0.5 1 d . . P A 1
Cl2 Cl 0.2200(6) 0.1726(10) 0.0512(9) 0.168(5) Uani 0.5 1 d . . P A 1
C30A C 0.1726(5) 0.1609(10) 0.0846(8) 0.091(4) Uani 0.5 1 d . . P B 2
H30C H 0.144220 0.124038 0.045343 0.109 Uiso 0.5 1 calc R U P B 2
H30D H 0.179287 0.223179 0.062835 0.109 Uiso 0.5 1 calc R U P B 2
Cl1A Cl 0.1549(4) 0.1912(8) 0.1582(6) 0.129(4) Uani 0.5 1 d . . P B 2
Cl2A Cl 0.2274(5) 0.0875(9) 0.1190(6) 0.142(4) Uani 0.5 1 d . . P B 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 O1 133.60(11) . .
P1 Ag1 O4 143.32(14) . .
O1 Ag1 O4 77.61(17) . .
P1 Ag1 O4 130.14(13) . 2
O1 Ag1 O4 74.00(16) . 2
O4 Ag1 O4 69.2(2) . 2
O1 Ag2 P2 145.32(11) 2 6
O1 Ag2 O1 78.96(15) 2 .
P2 Ag2 O1 121.12(10) 6 .
O1 Ag2 O4 74.88(18) 2 .
P2 Ag2 O4 135.68(15) 6 .
O1 Ag2 O4 72.02(16) . .
C6 P1 C12 103.7(3) . .
C6 P1 C1 102.4(3) . .
C12 P1 C1 100.6(3) . .
C6 P1 Ag1 118.76(19) . .
C12 P1 Ag1 114.4(2) . .
C1 P1 Ag1 114.63(17) . .
C24 P2 C18 104.1(4) . .
C24 P2 C2 100.9(3) . .
C18 P2 C2 103.1(4) . .
C24 P2 Ag2 116.6(2) . 6_556
C18 P2 Ag2 118.9(4) . 6_556
C2 P2 Ag2 110.92(18) . 6_556
C3 N1 C1 121.8(4) . .
C3 N1 C2 120.5(5) . .
C1 N1 C2 117.5(4) . .
N1 C1 P1 113.5(4) . .
N1 C2 P2 112.8(4) . .
N1 C3 C4 122.3(5) . .
N1 C3 C5 122.0(5) . 5_556
C4 C3 C5 115.7(5) . 5_556
C5 C4 C3 122.2(5) . .
C4 C5 C3 122.1(5) . 5_556
C11 C6 C7 119.2(6) . .
C11 C6 P1 123.4(5) . .
C7 C6 P1 117.4(5) . .
C6 C7 C8 118.9(8) . .
C9 C8 C7 121.2(7) . .
C10 C9 C8 119.4(7) . .
C9 C10 C11 121.5(8) . .
C6 C11 C10 119.8(7) . .
C17 C12 C13 119.5(7) . .
C17 C12 P1 120.9(5) . .
C13 C12 P1 119.1(6) . .
C12 C13 C14 118.6(9) . .
C15 C14 C13 121.9(9) . .
C14 C15 C16 120.3(8) . .
C15 C16 C17 120.2(9) . .
C12 C17 C16 119.5(8) . .
C23 C18 C19 119.4(8) . .
C23 C18 P2 123.9(8) . .
C19 C18 P2 116.6(9) . .
C18 C19 C20 117.0(12) . .
C21 C20 C19 122.3(12) . .
C20 C21 C22 120.8(9) . .
C21 C22 C23 119.7(12) . .
C18 C23 C22 120.4(12) . .
C29 C24 C25 119.7(7) . .
C29 C24 P2 121.4(6) . .
C25 C24 P2 118.4(6) . .
C26 C25 C24 120.1(9) . .
C25 C26 C27 120.5(8) . .
C28 C27 C26 119.6(8) . .
C27 C28 C29 120.4(9) . .
C24 C29 C28 119.7(8) . .
O3 N2 O2 123.7(6) . .
O3 N2 O1 118.9(6) . .
O2 N2 O1 117.4(6) . .
N2 O1 Ag2 116.7(4) . 2
N2 O1 Ag1 116.7(4) . .
Ag2 O1 Ag1 110.57(16) 2 .
N2 O1 Ag2 108.0(3) . .
Ag2 O1 Ag2 97.77(15) 2 .
Ag1 O1 Ag2 104.40(16) . .
O5 N3 O6 118.9(10) . .
O5 N3 O4 121.0(9) . .
O6 N3 O4 118.3(10) . .
N3 O4 Ag1 109.5(6) . .
N3 O4 Ag1 115.0(7) . 2
Ag1 O4 Ag1 110.2(3) . 2
N3 O4 Ag2 122.4(9) . .
Ag1 O4 Ag2 101.7(2) . .
Ag1 O4 Ag2 96.69(19) 2 .
Cl1 C30 Cl2 113.5(11) . .
Cl2A C30A Cl1A 108.9(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 P1 2.3523(14) .
Ag1 O1 2.381(4) .
Ag1 O4 2.442(6) .
Ag1 O4 2.567(6) 2
Ag2 O1 2.304(4) 2
Ag2 P2 2.3492(15) 6
Ag2 O1 2.555(4) .
Ag2 O4 2.586(6) .
P1 C6 1.830(6) .
P1 C12 1.830(6) .
P1 C1 1.863(5) .
P2 C24 1.817(7) .
P2 C18 1.835(8) .
P2 C2 1.855(6) .
N1 C3 1.395(7) .
N1 C1 1.441(7) .
N1 C2 1.450(6) .
C3 C4 1.403(7) .
C3 C5 1.407(7) 5_556
C4 C5 1.376(8) .
C6 C11 1.394(9) .
C6 C7 1.397(9) .
C7 C8 1.412(11) .
C8 C9 1.371(13) .
C9 C10 1.357(13) .
C10 C11 1.394(9) .
C12 C17 1.383(11) .
C12 C13 1.390(10) .
C13 C14 1.406(13) .
C14 C15 1.326(19) .
C15 C16 1.368(17) .
C16 C17 1.405(11) .
C18 C23 1.359(17) .
C18 C19 1.378(17) .
C19 C20 1.434(12) .
C20 C21 1.269(18) .
C21 C22 1.361(18) .
C22 C23 1.385(11) .
C24 C29 1.380(10) .
C24 C25 1.413(10) .
C25 C26 1.367(13) .
C26 C27 1.392(16) .
C27 C28 1.387(16) .
C28 C29 1.398(12) .
N2 O3 1.210(8) .
N2 O2 1.212(8) .
N2 O1 1.302(7) .
N3 O5 1.186(12) .
N3 O6 1.236(13) .
N3 O4 1.264(12) .
C30 Cl1 1.683(15) .
C30 Cl2 1.726(18) .
C30A Cl2A 1.707(18) .
C30A Cl1A 1.763(18) .
