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#$Date: 2019-01-13 04:27:05 +0200 (Sun, 13 Jan 2019) $
#$Revision: 213043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/21/7232167.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_7232167
loop_
_publ_author_name
'Rendošová, Michaela'
'Gyepes, Róbert'
'Almáši, Miroslav'
'Bártová, Ingrida'
'Vargová, Zuzana'
_publ_section_title
;
 Silver(i) pyridylphosphonates -- synthesis, structure, stability and
 light-insensitivity investigation
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1570
_journal_paper_doi               10.1039/C8RA10136A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C10 H11 Ag N2 O6 P2'
_chemical_formula_sum            'C10 H11 Ag N2 O6 P2'
_chemical_formula_weight         425.02
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-06 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.007(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.3129(8)
_cell_length_b                   6.2896(6)
_cell_length_c                   12.7052(12)
_cell_measurement_reflns_used    4354
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5253
_cell_measurement_theta_min      2.8609
_cell_volume                     663.37(11)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD with Bruker APEXII detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7704
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         2.861
_exptl_absorpt_coefficient_mu    1.790
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.128
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.386
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.112
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         1521
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0197
_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)+(0.0259P)²+0.4690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0494
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1415
_reflns_number_total             1521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ra10136a2.cif
_cod_data_source_block           agpypo_meta
_cod_database_code               7232167
_shelx_shelxl_version_number     2017/1
_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   0.545
_shelx_estimated_absorpt_t_max   0.825
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Ag1 Ag 1.000000 0.000000 0.000000 0.02210(8) Uani 1 2 d S . P
P1 P 1.07017(5) 0.61257(7) 0.32471(3) 0.01152(11) Uani 1 1 d . . .
O1 O 1.22545(16) 0.49082(18) 0.32964(11) 0.0148(3) Uani 1 1 d . . .
O2 O 1.09427(16) 0.8590(2) 0.31623(10) 0.0160(3) Uani 1 1 d D . .
H2 H 1.149(3) 0.895(4) 0.2739(17) 0.019 Uiso 1 1 d D U .
O3 O 0.96190(16) 0.5786(2) 0.41580(10) 0.0186(3) Uani 1 1 d . . .
H3O H 1.000000 0.500000 0.500000 0.028 Uiso 1 2 d S U P
N1 N 0.91016(18) 0.2809(2) 0.06845(12) 0.0151(3) Uani 1 1 d . . .
C1 C 0.9902(2) 0.3511(3) 0.15674(14) 0.0136(3) Uani 1 1 d . . .
H1 H 1.076375 0.267214 0.186091 0.016 Uiso 1 1 calc R U .
C2 C 0.9535(2) 0.5385(3) 0.20674(14) 0.0117(3) Uani 1 1 d . . .
C3 C 0.8255(2) 0.6599(3) 0.16335(14) 0.0152(3) Uani 1 1 d . . .
H3 H 0.797168 0.790726 0.194888 0.018 Uiso 1 1 calc R U .
C4 C 0.7404(2) 0.5869(3) 0.07370(15) 0.0181(4) Uani 1 1 d . . .
H4 H 0.651649 0.665423 0.043877 0.022 Uiso 1 1 calc R U .
C5 C 0.7868(2) 0.3975(3) 0.02820(14) 0.0167(4) Uani 1 1 d . . .
H5 H 0.729011 0.348834 -0.033669 0.020 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
N1 Ag1 N1 180.0 3_755
O1 P1 O3 116.09(8) .
O1 P1 O2 113.27(7) .
O3 P1 O2 105.95(8) .
O1 P1 C2 109.10(8) .
O3 P1 C2 106.42(8) .
O2 P1 C2 105.27(8) .
P1 O2 H2 115.4(19) .
P1 O3 H3O 127.00 .
C5 N1 C1 118.19(16) .
C5 N1 Ag1 125.31(12) .
C1 N1 Ag1 116.41(12) .
N1 C1 C2 123.44(16) .
N1 C1 H1 118.3 .
C2 C1 H1 118.3 .
C1 C2 C3 117.81(16) .
C1 C2 P1 118.72(13) .
C3 C2 P1 123.46(14) .
C4 C3 C2 119.16(17) .
C4 C3 H3 120.4 .
C2 C3 H3 120.4 .
C3 C4 C5 119.06(16) .
C3 C4 H4 120.5 .
C5 C4 H4 120.5 .
N1 C5 C4 122.32(16) .
N1 C5 H5 118.8 .
C4 C5 H5 118.8 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 N1 2.1219(15) .
Ag1 N1 2.1219(15) 3_755
P1 O1 1.4993(13) .
P1 O3 1.5181(14) .
P1 O2 1.5670(14) .
P1 C2 1.8032(18) .
O2 H2 0.760(19) .
O3 H3O 1.2100 .
N1 C5 1.341(2) .
N1 C1 1.348(2) .
C1 C2 1.381(2) .
C1 H1 0.9500 .
C2 C3 1.399(2) .
C3 C4 1.387(2) .
C3 H3 0.9500 .
C4 C5 1.387(3) .
C4 H4 0.9500 .
C5 H5 0.9500 .
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
_geom_hbond_publ_flag
O2 H2 O1 0.760(19) 1.82(2) 2.5807(19) 177(3) 2_755 yes
C1 H1 O1 0.95 2.41 3.272(2) 150.7 2_745 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C5 N1 C1 C2 -1.2(3)
Ag1 N1 C1 C2 175.61(14)
N1 C1 C2 C3 0.5(3)
N1 C1 C2 P1 179.74(14)
O1 P1 C2 C1 18.76(17)
O3 P1 C2 C1 -107.20(15)
O2 P1 C2 C1 140.63(15)
O1 P1 C2 C3 -162.07(15)
O3 P1 C2 C3 71.97(17)
O2 P1 C2 C3 -40.21(17)
C1 C2 C3 C4 0.7(3)
P1 C2 C3 C4 -178.43(14)
C2 C3 C4 C5 -1.3(3)
C1 N1 C5 C4 0.5(3)
Ag1 N1 C5 C4 -175.95(14)
C3 C4 C5 N1 0.7(3)
