#------------------------------------------------------------------------------
#$Date: 2020-11-06 14:12:24 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258831 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/53/7705330.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_7705330
loop_
_publ_author_name
'Rom, Tanmay'
'Paul, Avijit Kumar'
_publ_section_title
;
 Role of aromatic vs. aliphatic amine for the variation of
 structural, electrical and catalytic behaviors in a series of silver
 phosphonate extended hybrid solids.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13618
_journal_page_last               13634
_journal_paper_doi               10.1039/d0dt02796k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_sum            'C12 H16 Ag2 N2 O9 P2'
_chemical_formula_weight         609.95
_chemical_name_common            'Dimeric Silverphosphonate'
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2020-06-21 deposited with the CCDC.	2020-09-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8510(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7091(4)
_cell_length_b                   18.1676(5)
_cell_length_c                   7.1474(2)
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.86
_cell_volume                     1776.12(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Quest PHOTON II diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            16167
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    2.437
_exptl_absorpt_correction_T_max  0.8289
_exptl_absorpt_correction_T_min  0.6414
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'Light brown'
_exptl_crystal_density_diffrn    2.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Rod type'
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.753
_refine_diff_density_min         -1.325
_refine_diff_density_rms         0.408
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     260
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0569P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.1161
_reflns_number_gt                3711
_reflns_number_total             4392
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            d0dt02796k2.cif
_cod_data_source_block           Compound(2)
_cod_depositor_comments
'Adding full bibliography for 7705328--7705331.cif.'
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7705330
loop_
_symmetry_equiv_pos_as_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'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 1.08587(4) 0.46972(3) 0.87409(6) 0.04025(17) Uani 1 1 d . . .
Ag2 Ag 0.30285(4) 0.54773(3) 0.24913(8) 0.04464(18) Uani 1 1 d . . .
P2 P 0.20109(14) 0.71152(10) 0.3291(3) 0.0258(3) Uani 1 1 d . . .
P1 P 0.21586(12) 0.62065(9) 0.6996(2) 0.0235(3) Uani 1 1 d . . .
O1 O 0.1920(3) 0.6418(3) 0.2115(6) 0.0313(10) Uani 1 1 d . . .
O2 O 0.2993(4) 0.7459(3) 0.3532(7) 0.0442(14) Uani 1 1 d . . .
O3 O 0.1284(4) 0.7715(3) 0.2388(8) 0.0399(13) Uani 1 1 d . . .
O4 O 0.0538(3) 0.6657(3) 0.5162(7) 0.0312(10) Uani 1 1 d . . .
H4 H 0.0217 0.6969 0.4564 0.047 Uiso 1 1 calc R . .
O5 O 0.3150(4) 0.6466(3) 0.7700(7) 0.0356(11) Uani 1 1 d . . .
O6 O 0.1459(4) 0.6090(3) 0.8664(7) 0.0345(12) Uani 1 1 d . . .
O7 O 0.2123(4) 0.5491(2) 0.5894(7) 0.0296(10) Uani 1 1 d . . .
N1 N 0.4579(4) 0.5326(3) 0.3365(8) 0.0288(12) Uani 1 1 d . . .
N2 N 0.9446(4) 0.4879(4) 0.7198(8) 0.0294(12) Uani 1 1 d . . .
C3 C 0.6529(5) 0.5150(3) 0.4761(9) 0.0220(12) Uani 1 1 d . . .
C2 C 0.6101(6) 0.5845(4) 0.4506(12) 0.0355(16) Uani 1 1 d . . .
H2 H 0.6467 0.6266 0.4788 0.043 Uiso 1 1 calc R . .
C12 C 0.1503(6) 0.7630(4) 0.6761(11) 0.0357(16) Uani 1 1 d . . .
H12A H 0.2161 0.7797 0.7037 0.054 Uiso 1 1 calc R . .
H12B H 0.1204 0.7531 0.7911 0.054 Uiso 1 1 calc R . .
H12C H 0.1137 0.8003 0.6071 0.054 Uiso 1 1 calc R . .
C4 C 0.7540(5) 0.5063(4) 0.5556(9) 0.0236(12) Uani 1 1 d . . .
C10 C 0.8124(5) 0.5668(4) 0.6133(10) 0.0309(14) Uani 1 1 d . . .
H10 H 0.7881 0.6144 0.5992 0.037 Uiso 1 1 calc R . .
C6 C 0.5947(5) 0.4563(4) 0.4210(12) 0.0351(17) Uani 1 1 d . . .
H6 H 0.6208 0.4091 0.4274 0.042 Uiso 1 1 calc R . .
C7 C 0.7967(5) 0.4367(4) 0.5833(11) 0.0344(16) Uani 1 1 d . . .
H7 H 0.7617 0.3947 0.5463 0.041 Uiso 1 1 calc R . .
C9 C 0.9059(5) 0.5551(4) 0.6907(11) 0.0333(16) Uani 1 1 d . . .
H9 H 0.9441 0.5959 0.7247 0.040 Uiso 1 1 calc R . .
C1 C 0.5138(6) 0.5907(4) 0.3837(12) 0.0389(17) Uani 1 1 d . . .
H1 H 0.4865 0.6374 0.3710 0.047 Uiso 1 1 calc R . .
C8 C 0.8900(5) 0.4301(4) 0.6650(11) 0.0358(16) Uani 1 1 d . . .
H8 H 0.9161 0.3832 0.6829 0.043 Uiso 1 1 calc R . .
C5 C 0.4983(5) 0.4660(4) 0.3563(11) 0.0318(16) Uani 1 1 d . . .
H5 H 0.4603 0.4247 0.3256 0.038 Uiso 1 1 calc R . .
C11 C 0.1515(4) 0.6927(3) 0.5590(9) 0.0222(12) Uani 1 1 d . . .
O100 O 0.9465(5) 0.7517(4) 0.1237(10) 0.0603(18) Uani 1 1 d D . .
O101 O 0.4103(5) 0.7334(5) 0.0524(10) 0.080(3) Uani 1 1 d D . .
H10C H 0.920(8) 0.735(6) 0.021(8) 0.07(4) Uiso 1 1 d D . .
H10E H 0.911(6) 0.778(5) 0.190(13) 0.07(4) Uiso 1 1 d D . .
H10A H 0.402(13) 0.705(8) -0.042(15) 0.14(6) Uiso 1 1 d D . .
H10B H 0.385(6) 0.737(5) 0.157(6) 0.04(2) Uiso 1 1 d 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'
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
_geom_angle_publ_flag
N2 Ag1 O7 167.4(2) . 2_665 ?
N2 Ag1 Ag2 133.36(16) . 2_665 ?
O7 Ag1 Ag2 59.21(13) 2_665 2_665 ?
N1 Ag2 O1 138.6(2) . . ?
N1 Ag2 O7 120.31(19) . 2_564 ?
O1 Ag2 O7 99.98(18) . 2_564 ?
N1 Ag2 Ag1 144.61(16) . 2_464 ?
O1 Ag2 Ag1 58.76(13) . 2_464 ?
O7 Ag2 Ag1 66.18(13) 2_564 2_464 ?
O2 P2 O1 117.0(3) . . ?
O2 P2 O3 107.4(3) . . ?
O1 P2 O3 108.8(3) . . ?
O2 P2 C11 111.1(3) . . ?
O1 P2 C11 108.4(3) . . ?
O3 P2 C11 103.3(3) . . ?
O5 P1 O7 116.2(3) . . ?
O5 P1 O6 111.7(3) . . ?
O7 P1 O6 105.9(3) . . ?
O5 P1 C11 110.6(3) . . ?
O7 P1 C11 109.1(3) . . ?
O6 P1 C11 102.3(3) . . ?
P2 O1 Ag2 121.8(3) . . ?
C11 O4 H4 109.5 . . ?
P1 O7 Ag1 118.6(3) . 2_464 ?
P1 O7 Ag2 112.5(2) . 2_565 ?
Ag1 O7 Ag2 124.1(2) 2_464 2_565 ?
C1 N1 C5 117.6(6) . . ?
C1 N1 Ag2 120.2(5) . . ?
C5 N1 Ag2 122.1(5) . . ?
C8 N2 C9 117.6(6) . . ?
C8 N2 Ag1 119.3(5) . . ?
C9 N2 Ag1 122.8(5) . . ?
C6 C3 C2 115.6(6) . . ?
C6 C3 C4 122.8(6) . . ?
C2 C3 C4 121.6(6) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C4 C10 116.1(6) . . ?
C7 C4 C3 121.7(6) . . ?
C10 C4 C3 122.2(6) . . ?
C9 C10 C4 119.6(7) . . ?
C9 C10 H10 120.2 . . ?
C4 C10 H10 120.2 . . ?
C3 C6 C5 121.5(6) . . ?
C3 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C4 120.4(7) . . ?
C8 C7 H7 119.8 . . ?
C4 C7 H7 119.8 . . ?
N2 C9 C10 123.3(7) . . ?
N2 C9 H9 118.3 . . ?
C10 C9 H9 118.3 . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
N2 C8 C7 123.0(7) . . ?
N2 C8 H8 118.5 . . ?
C7 C8 H8 118.5 . . ?
N1 C5 C6 122.1(6) . . ?
N1 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
O4 C11 C12 110.9(5) . . ?
O4 C11 P1 106.2(4) . . ?
C12 C11 P1 108.5(5) . . ?
O4 C11 P2 105.5(4) . . ?
C12 C11 P2 110.5(4) . . ?
P1 C11 P2 115.2(3) . . ?
H10C O100 H10E 117(10) . . ?
H10A O101 H10B 135(10) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.188(5) . ?
Ag1 O7 2.265(5) 2_665 ?
Ag1 Ag2 3.1786(8) 2_665 ?
Ag2 N1 2.192(6) . ?
Ag2 O1 2.290(5) . ?
Ag2 O7 2.398(5) 2_564 ?
Ag2 Ag1 3.1786(8) 2_464 ?
P2 O2 1.484(5) . ?
P2 O1 1.521(5) . ?
P2 O3 1.585(5) . ?
P2 C11 1.852(6) . ?
P1 O5 1.493(5) . ?
P1 O7 1.519(5) . ?
P1 O6 1.594(5) . ?
P1 C11 1.840(6) . ?
O4 C11 1.440(7) . ?
O4 H4 0.8200 . ?
O7 Ag1 2.265(5) 2_464 ?
O7 Ag2 2.398(4) 2_565 ?
N1 C1 1.334(9) . ?
N1 C5 1.335(9) . ?
N2 C8 1.333(10) . ?
N2 C9 1.343(10) . ?
C3 C6 1.374(9) . ?
C3 C2 1.399(9) . ?
C3 C4 1.470(9) . ?
C2 C1 1.378(10) . ?
C2 H2 0.9300 . ?
C12 C11 1.528(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C4 C7 1.402(10) . ?
C4 C10 1.406(9) . ?
C10 C9 1.378(10) . ?
C10 H10 0.9300 . ?
C6 C5 1.382(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(10) . ?
C7 H7 0.9300 . ?
C9 H9 0.9300 . ?
C1 H1 0.9300 . ?
C8 H8 0.9300 . ?
C5 H5 0.9300 . ?
O100 H10C 0.851(10) . ?
O100 H10E 0.851(10) . ?
O101 H10A 0.849(10) . ?
O101 H10B 0.848(10) . ?
