#------------------------------------------------------------------------------
#$Date: 2016-10-17 09:56:24 +0300 (Mon, 17 Oct 2016) $
#$Revision: 187362 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/68/7226807.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_7226807
loop_
_publ_author_name
'Hou, Xiaomin'
'Tang, Sifu'
_publ_section_title
;
 Four new silver phosphonates constructed from semi-rigid phosphonate
 ligands: syntheses, structures and properties
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA21382K
_journal_year                    2016
_chemical_formula_sum            'C35 H40 Ag2 N4 O10 P3'
_chemical_formula_weight         985.36
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-08-12 deposited with the CCDC.
2016-10-17 downloaded from the CCDC.
;
_cell_angle_alpha                97.139(2)
_cell_angle_beta                 103.613(2)
_cell_angle_gamma                99.718(2)
_cell_formula_units_Z            2
_cell_length_a                   10.4999(7)
_cell_length_b                   12.1860(8)
_cell_length_c                   15.1329(9)
_cell_measurement_reflns_used    14209
_cell_measurement_temperature    289(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      3.035
_cell_volume                     1827.5(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      289(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14209
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.035
_exptl_absorpt_coefficient_mu    1.267
_exptl_absorpt_correction_T_max  0.927
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_description       prism
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.385
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     490
_refine_ls_number_reflns         6327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0458
_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)+(0.0401P)²+5.3700P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4471
_reflns_number_total             6327
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ra21382k2.cif
_cod_data_source_block           4
_cod_database_code               7226807
_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.
;
_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 0.66646(6) 0.06826(4) 0.11353(4) 0.06541(19) Uani 1 1 d . .
Ag2 Ag 0.77062(5) 0.27916(4) 0.27710(3) 0.05431(16) Uani 1 1 d . .
N1 N 0.7585(4) -0.0340(4) 0.2096(3) 0.0378(10) Uani 1 1 d . .
N2 N 1.1129(4) -0.2093(3) 0.6101(3) 0.0343(10) Uani 1 1 d . .
N3 N 0.5609(4) 0.1606(4) 0.0143(3) 0.0380(10) Uani 1 1 d . .
N4 N 0.3177(4) 0.5975(4) -0.2008(3) 0.0389(10) Uani 1 1 d . .
O1 O 1.0969(4) 0.1623(3) 0.1863(3) 0.0564(11) Uani 1 1 d . .
H1B H 1.1764 0.1828 0.1890 0.085 Uiso 1 1 calc R U
O2 O 0.8796(4) 0.1982(4) 0.0975(3) 0.0665(13) Uani 1 1 d . .
O3 O 1.0217(4) 0.3431(3) 0.2283(3) 0.0541(11) Uani 1 1 d . .
H3A H 1.0977 0.3816 0.2484 0.081 Uiso 1 1 calc R U
O4 O 0.4656(4) 0.5721(3) 0.3967(3) 0.0475(10) Uani 1 1 d . .
H4A H 0.5190 0.5800 0.4473 0.071 Uiso 1 1 calc R U
O5 O 0.3541(4) 0.3973(3) 0.4437(3) 0.0458(9) Uani 1 1 d . .
O6 O 0.2450(4) 0.4695(4) 0.2993(3) 0.0572(11) Uani 1 1 d . .
O7 O 0.3366(4) 0.1939(4) 0.2061(3) 0.0569(12) Uani 1 1 d . .
O8 O 0.5469(4) 0.1213(4) 0.2658(3) 0.0678(14) Uani 1 1 d . .
O9 O 0.4950(5) 0.2754(4) 0.3592(3) 0.0671(13) Uani 1 1 d . .
H9B H 0.4344 0.2990 0.3761 0.101 Uiso 1 1 calc R U
P1 P 1.01951(13) 0.25028(12) 0.14876(10) 0.0360(3) Uani 1 1 d . .
P2 P 0.32881(15) 0.49682(12) 0.39731(9) 0.0381(3) Uani 1 1 d . .
P3 P 0.43221(14) 0.16021(14) 0.28270(11) 0.0438(4) Uani 1 1 d . .
C1 C 0.6967(6) -0.0746(5) 0.2693(4) 0.0478(14) Uani 1 1 d . .
H1A H 0.6056 -0.0758 0.2593 0.057 Uiso 1 1 calc R U
C2 C 0.7597(6) -0.1148(5) 0.3448(4) 0.0463(14) Uani 1 1 d . .
H2A H 0.7111 -0.1425 0.3843 0.056 Uiso 1 1 calc R U
C3 C 0.8945(5) -0.1142(4) 0.3626(3) 0.0305(11) Uani 1 1 d . .
C4 C 0.9696(5) -0.1471(4) 0.4489(3) 0.0286(11) Uani 1 1 d . .
C5 C 0.9056(5) -0.2055(4) 0.5046(3) 0.0370(12) Uani 1 1 d . .
H5A H 0.8127 -0.2255 0.4887 0.044 Uiso 1 1 calc R U
C6 C 0.9787(6) -0.2340(4) 0.5832(4) 0.0396(13) Uani 1 1 d . .
H6A H 0.9328 -0.2724 0.6196 0.048 Uiso 1 1 calc R U
C7 C 1.1757(5) -0.1529(4) 0.5572(4) 0.0382(12) Uani 1 1 d . .
H7A H 1.2688 -0.1340 0.5748 0.046 Uiso 1 1 calc R U
C8 C 1.1090(5) -0.1215(4) 0.4778(4) 0.0389(13) Uani 1 1 d . .
H8A H 1.1574 -0.0828 0.4430 0.047 Uiso 1 1 calc R U
C9 C 0.9572(6) -0.0771(5) 0.2985(4) 0.0481(15) Uani 1 1 d . .
H9A H 1.0473 -0.0782 0.3052 0.058 Uiso 1 1 calc R U
C10 C 0.8860(6) -0.0381(5) 0.2238(4) 0.0514(16) Uani 1 1 d . .
H10A H 0.9307 -0.0134 0.1814 0.062 Uiso 1 1 calc R U
C11 C 0.6180(7) 0.2095(6) -0.0438(5) 0.064(2) Uani 1 1 d . .
H11A H 0.6955 0.1882 -0.0530 0.077 Uiso 1 1 calc R U
C12 C 0.5712(6) 0.2895(6) -0.0914(4) 0.0568(18) Uani 1 1 d . .
H12A H 0.6151 0.3188 -0.1327 0.068 Uiso 1 1 calc R U
C13 C 0.4594(5) 0.3262(4) -0.0781(3) 0.0330(11) Uani 1 1 d . .
C14 C 0.4091(5) 0.4190(4) -0.1218(3) 0.0334(11) Uani 1 1 d . .
C15 C 0.4609(6) 0.4645(5) -0.1884(4) 0.0500(16) Uani 1 1 d . .
H15A H 0.5282 0.4360 -0.2080 0.060 Uiso 1 1 calc R U
C16 C 0.4137(6) 0.5512(5) -0.2255(4) 0.0520(16) Uani 1 1 d . .
H16A H 0.4504 0.5796 -0.2703 0.062 Uiso 1 1 calc R U
C17 C 0.2677(5) 0.5543(5) -0.1367(4) 0.0425(13) Uani 1 1 d . .
H17A H 0.2007 0.5846 -0.1182 0.051 Uiso 1 1 calc R U
C18 C 0.3099(5) 0.4676(5) -0.0966(4) 0.0416(13) Uani 1 1 d . .
H18A H 0.2715 0.4409 -0.0519 0.050 Uiso 1 1 calc R U
C19 C 0.3990(7) 0.2725(5) -0.0194(5) 0.0597(19) Uani 1 1 d . .
H19A H 0.3206 0.2910 -0.0094 0.072 Uiso 1 1 calc R U
C20 C 0.4513(7) 0.1928(5) 0.0244(4) 0.0552(17) Uani 1 1 d . .
H20A H 0.4068 0.1593 0.0637 0.066 Uiso 1 1 calc R U
C21 C 0.9420(7) 0.2801(5) -0.1173(4) 0.0535(16) Uani 1 1 d . .
H21A H 0.8752 0.2804 -0.1728 0.080 Uiso 1 1 calc R U
H21B H 0.9098 0.2212 -0.0865 0.080 Uiso 1 1 calc R U
H21C H 1.0225 0.2670 -0.1325 0.080 Uiso 1 1 calc R U
C22 C 0.9708(5) 0.3920(4) -0.0551(3) 0.0345(12) Uani 1 1 d . .
C23 C 1.0538(5) 0.4113(4) 0.0353(3) 0.0294(11) Uani 1 1 d . .
C24 C 1.1122(5) 0.3183(4) 0.0774(4) 0.0360(12) Uani 1 1 d . .
H24A H 1.2030 0.3501 0.1143 0.043 Uiso 1 1 calc R U
H24B H 1.1170 0.2616 0.0280 0.043 Uiso 1 1 calc R U
C25 C 1.0800(5) 0.5181(4) 0.0872(3) 0.0346(12) Uani 1 1 d . .
H25A H 1.1348 0.5305 0.1471 0.041 Uiso 1 1 calc R U
C26 C -0.0067(6) 0.6000(5) 0.3337(4) 0.0450(14) Uani 1 1 d . .
H26A H 0.0611 0.6678 0.3466 0.068 Uiso 1 1 calc R U
H26B H -0.0933 0.6180 0.3133 0.068 Uiso 1 1 calc R U
H26C H 0.0075 0.5472 0.2862 0.068 Uiso 1 1 calc R U
C27 C 0.0006(6) 0.5486(4) 0.4200(3) 0.0369(12) Uani 1 1 d . .
C28 C 0.1224(5) 0.5417(4) 0.4797(3) 0.0357(12) Uani 1 1 d . .
C29 C 0.2570(6) 0.5881(4) 0.4648(4) 0.0420(13) Uani 1 1 d . .
H29A H 0.3201 0.6138 0.5249 0.050 Uiso 1 1 calc R U
H29B H 0.2490 0.6542 0.4357 0.050 Uiso 1 1 calc R U
C30 C 0.1172(5) 0.4934(4) 0.5582(3) 0.0332(11) Uani 1 1 d . .
H30A H 0.1977 0.4892 0.5982 0.040 Uiso 1 1 calc R U
C31 C 0.3767(6) -0.1637(5) 0.3315(4) 0.0508(15) Uani 1 1 d . .
H31A H 0.4118 -0.2311 0.3377 0.076 Uiso 1 1 calc R U
H31B H 0.3964 -0.1342 0.2792 0.076 Uiso 1 1 calc R U
H31C H 0.2815 -0.1813 0.3229 0.076 Uiso 1 1 calc R U
C32 C 0.4400(5) -0.0773(4) 0.4171(3) 0.0348(12) Uani 1 1 d . .
C33 C 0.4207(5) 0.0340(4) 0.4237(3) 0.0328(11) Uani 1 1 d . .
C34 C 0.3375(5) 0.0763(5) 0.3442(4) 0.0404(13) Uani 1 1 d . .
H34A H 0.2807 0.1209 0.3678 0.049 Uiso 1 1 calc R U
H34B H 0.2795 0.0116 0.3010 0.049 Uiso 1 1 calc R U
C35 C 0.4807(5) 0.1084(4) 0.5060(4) 0.0362(12) Uani 1 1 d . .
H35A H 0.4676 0.1823 0.5101 0.043 Uiso 1 1 calc R U
O1W O 0.1602(12) 0.0072(7) 0.0283(7) 0.220(6) Uani 1 1 d . .
H1W H 0.0943 0.0278 -0.0050 0.265 Uiso 1 1 d R U
H2W H 0.1616 -0.0560 -0.0019 0.265 Uiso 1 1 d 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'
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'
H H 0.0000 0.0000 '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
N1 Ag1 N3 175.73(16) . .
N1 Ag1 O2 99.97(15) . .
N3 Ag1 O2 84.01(14) . .
N1 Ag1 Ag2 87.99(12) . .
N3 Ag1 Ag2 94.92(12) . .
O2 Ag1 Ag2 68.68(12) . .
N4 Ag2 N2 160.02(16) 2_665 2_756
N4 Ag2 O8 100.94(15) 2_665 .
N2 Ag2 O8 90.80(14) 2_756 .
N4 Ag2 Ag1 97.04(12) 2_665 .
N2 Ag2 Ag1 102.88(11) 2_756 .
O8 Ag2 Ag1 58.77(10) . .
C10 N1 C1 116.4(4) . .
C10 N1 Ag1 121.3(3) . .
C1 N1 Ag1 120.9(4) . .
C7 N2 C6 116.9(4) . .
C7 N2 Ag2 119.7(3) . 2_756
C6 N2 Ag2 122.7(3) . 2_756
C20 N3 C11 115.3(5) . .
C20 N3 Ag1 120.6(4) . .
C11 N3 Ag1 122.2(4) . .
C17 N4 C16 116.3(4) . .
C17 N4 Ag2 122.2(3) . 2_665
C16 N4 Ag2 120.9(3) . 2_665
P1 O2 Ag1 141.7(3) . .
P3 O8 Ag2 118.0(3) . .
O2 P1 O1 111.9(2) . .
O2 P1 O3 110.0(3) . .
O1 P1 O3 110.1(2) . .
O2 P1 C24 112.3(3) . .
O1 P1 C24 106.3(2) . .
O3 P1 C24 106.1(2) . .
O6 P2 O5 116.1(2) . .
O6 P2 O4 106.5(2) . .
O5 P2 O4 109.8(2) . .
O6 P2 C29 109.6(3) . .
O5 P2 C29 109.9(2) . .
O4 P2 C29 104.1(2) . .
O8 P3 O7 119.7(2) . .
O8 P3 O9 104.3(3) . .
O7 P3 O9 105.2(3) . .
O8 P3 C34 115.9(3) . .
O7 P3 C34 108.5(2) . .
O9 P3 C34 100.9(3) . .
N1 C1 C2 123.7(5) . .
C1 C2 C3 120.2(5) . .
C9 C3 C2 116.1(5) . .
C9 C3 C4 122.0(5) . .
C2 C3 C4 121.9(4) . .
C5 C4 C8 115.8(4) . .
C5 C4 C3 122.5(4) . .
C8 C4 C3 121.7(4) . .
C6 C5 C4 120.4(5) . .
N2 C6 C5 123.2(5) . .
N2 C7 C8 123.0(5) . .
C7 C8 C4 120.6(5) . .
C3 C9 C10 119.9(5) . .
N1 C10 C9 123.6(5) . .
N3 C11 C12 124.7(5) . .
C11 C12 C13 119.8(5) . .
C12 C13 C19 114.8(5) . .
C12 C13 C14 122.8(5) . .
C19 C13 C14 122.4(5) . .
C15 C14 C18 115.6(5) . .
C15 C14 C13 122.2(4) . .
C18 C14 C13 122.2(4) . .
C16 C15 C14 120.4(5) . .
N4 C16 C15 123.6(5) . .
N4 C17 C18 123.3(5) . .
C17 C18 C14 120.8(5) . .
C20 C19 C13 121.5(5) . .
N3 C20 C19 123.7(5) . .
C25 C22 C23 117.9(5) 2_765 .
C25 C22 C21 120.2(5) 2_765 .
C23 C22 C21 121.8(5) . .
C25 C23 C22 118.4(4) . .
C25 C23 C24 119.6(4) . .
C22 C23 C24 122.0(5) . .
C23 C24 P1 114.7(3) . .
C23 C25 C22 123.7(5) . 2_765
C30 C27 C28 118.4(5) 2_566 .
C30 C27 C26 119.0(5) 2_566 .
C28 C27 C26 122.6(5) . .
C30 C28 C27 117.7(5) . .
C30 C28 C29 119.2(5) . .
C27 C28 C29 123.1(5) . .
C28 C29 P2 118.2(4) . .
C27 C30 C28 123.9(5) 2_566 .
C35 C32 C33 118.3(5) 2_656 .
C35 C32 C31 119.4(5) 2_656 .
C33 C32 C31 122.4(5) . .
C35 C33 C32 118.8(4) . .
C35 C33 C34 118.8(5) . .
C32 C33 C34 122.3(5) . .
C33 C34 P3 114.9(4) . .
C33 C35 C32 122.9(5) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.190(4) .
Ag1 N3 2.192(4) .
Ag1 O2 2.594(4) .
Ag1 Ag2 3.1819(8) .
Ag2 N4 2.202(4) 2_665
Ag2 N2 2.206(4) 2_756
Ag2 O8 2.730(5) .
N1 C10 1.315(7) .
N1 C1 1.327(7) .
N2 C7 1.335(6) .
N2 C6 1.341(7) .
N2 Ag2 2.206(4) 2_756
N3 C20 1.313(7) .
N3 C11 1.321(7) .
N4 C17 1.328(7) .
N4 C16 1.338(7) .
N4 Ag2 2.202(4) 2_665
O1 P1 1.536(4) .
O2 P1 1.479(4) .
O3 P1 1.539(4) .
O4 P2 1.572(4) .
O5 P2 1.505(4) .
O6 P2 1.500(4) .
O7 P3 1.493(4) .
O8 P3 1.431(4) .
O9 P3 1.634(5) .
P1 C24 1.802(5) .
P2 C29 1.792(5) .
P3 C34 1.797(5) .
C1 C2 1.370(7) .
C2 C3 1.376(7) .
C3 C9 1.375(7) .
C3 C4 1.497(6) .
C4 C5 1.386(7) .
C4 C8 1.394(7) .
C5 C6 1.373(7) .
C7 C8 1.374(7) .
C9 C10 1.384(7) .
C11 C12 1.371(7) .
C12 C13 1.373(7) .
C13 C19 1.375(7) .
C13 C14 1.490(6) .
C14 C15 1.383(7) .
C14 C18 1.385(7) .
C15 C16 1.368(7) .
C17 C18 1.369(7) .
C19 C20 1.362(8) .
C21 C22 1.499(7) .
C22 C25 1.389(7) 2_765
C22 C23 1.406(7) .
C23 C25 1.382(7) .
C23 C24 1.515(6) .
C25 C22 1.389(7) 2_765
C26 C27 1.510(7) .
C27 C30 1.386(7) 2_566
C27 C28 1.403(7) .
C28 C30 1.398(7) .
C28 C29 1.510(7) .
C30 C27 1.386(7) 2_566
C31 C32 1.499(7) .
C32 C35 1.397(7) 2_656
C32 C33 1.399(7) .
C33 C35 1.388(7) .
C33 C34 1.513(6) .
C35 C32 1.397(7) 2_656
