#------------------------------------------------------------------------------
#$Date: 2016-03-04 02:45:08 +0200 (Fri, 04 Mar 2016) $
#$Revision: 177194 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344873.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_4344873
loop_
_publ_author_name
'Jaros, Sabina W.'
'Guedes da Silva, M Fátima C'
'Król, Jarosław'
'Conceição Oliveira, M'
'Smoleński, Piotr'
'Pombeiro, Armando J. L.'
'Kirillov, Alexander M.'
_publ_section_title
;
 Bioactive Silver-Organic Networks Assembled from
 1,3,5-Triaza-7-phosphaadamantane and Flexible Cyclohexanecarboxylate
 Blocks.
;
_journal_issue                   4
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1486
_journal_page_last               1496
_journal_paper_doi               10.1021/acs.inorgchem.5b02235
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C10 H17 Ag N3 O2 P'
_chemical_formula_sum            'C10 H17 Ag N3 O2 P'
_chemical_formula_weight         350.11
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.9473(8)
_cell_length_b                   13.3532(4)
_cell_length_c                   11.1554(4)
_cell_measurement_reflns_used    8637
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      2.57
_cell_volume                     3120.32(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22722
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.927
_refine_diff_density_min         -1.653
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.195
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0273P)²+40.4123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1260
_reflns_number_gt                2561
_reflns_number_total             2853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02235_si_003.cif
_cod_data_source_block           WIE64
_cod_database_code               4344873
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, 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
C1 C 0.6031(3) 0.0669(6) 0.3406(6) 0.0208(15) Uani 1 1 d .
C2 C 0.5446(3) 0.0192(5) 0.4011(6) 0.0201(15) Uani 1 1 d .
H2 H 0.5270 -0.0314 0.3439 0.024 Uiso 1 1 calc R
C3 C 0.5663(3) -0.0384(6) 0.5146(6) 0.0215(15) Uani 1 1 d .
H3A H 0.5994 -0.0881 0.4929 0.026 Uiso 1 1 calc R
H3B H 0.5850 0.0090 0.5732 0.026 Uiso 1 1 calc R
C4 C 0.4911(3) 0.0920(5) 0.4290(6) 0.0218(15) Uani 1 1 d .
H4A H 0.4775 0.1257 0.3542 0.026 Uiso 1 1 calc R
H4B H 0.5070 0.1440 0.4848 0.026 Uiso 1 1 calc R
C11 C 0.7388(3) 0.2854(5) -0.0464(5) 0.0141(13) Uani 1 1 d .
H11A H 0.7855 0.2743 -0.0444 0.017 Uiso 1 1 calc R
H11B H 0.7201 0.2372 -0.1040 0.017 Uiso 1 1 calc R
C12 C 0.7351(3) 0.3740(4) 0.1811(5) 0.0132(13) Uani 1 1 d .
H12A H 0.7145 0.3791 0.2608 0.016 Uiso 1 1 calc R
H12B H 0.7817 0.3675 0.1937 0.016 Uiso 1 1 calc R
C13 C 0.6230(3) 0.3064(5) 0.0730(6) 0.0154(13) Uani 1 1 d .
H13A H 0.6014 0.2587 0.0184 0.018 Uiso 1 1 calc R
H13B H 0.5984 0.3088 0.1488 0.018 Uiso 1 1 calc R
C14 C 0.8434(3) 0.0938(5) 0.4010(5) 0.0157(13) Uani 1 1 d .
H14A H 0.8503 0.0284 0.3611 0.019 Uiso 1 1 calc R
H14B H 0.8624 0.1463 0.3496 0.019 Uiso 1 1 calc R
C15 C 0.7469(3) 0.0368(5) 0.4921(5) 0.0148(13) Uani 1 1 d .
H15A H 0.7503 -0.0297 0.4534 0.018 Uiso 1 1 calc R
H15B H 0.7010 0.0515 0.5035 0.018 Uiso 1 1 calc R
C16 C 0.8471(3) -0.0171(5) 0.0951(6) 0.0164(13) Uani 1 1 d .
H16A H 0.8545 0.0498 0.0595 0.020 Uiso 1 1 calc R
H16B H 0.8682 -0.0184 0.1745 0.020 Uiso 1 1 calc R
N11 N 0.7741(3) 0.1120(4) 0.4117(4) 0.0156(11) Uani 1 1 d .
N12 N 0.7781(3) -0.0318(4) 0.1115(4) 0.0131(11) Uani 1 1 d .
N13 N 0.6234(2) 0.4066(4) 0.0178(5) 0.0154(11) Uani 1 1 d .
O1 O 0.6405(2) 0.0078(4) 0.2852(4) 0.0263(11) Uani 1 1 d .
O2 O 0.6134(2) 0.1577(4) 0.3514(5) 0.0338(13) Uani 1 1 d .
P1 P 0.70538(8) 0.26124(11) 0.10432(14) 0.0127(3) Uani 1 1 d .
Ag1 Ag 0.72215(2) 0.10856(3) 0.20979(4) 0.01530(16) Uani 1 1 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'
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_1
_geom_angle_site_symmetry_3
O2 C1 O1 123.2(6) . .
O2 C1 C2 120.1(6) . .
O1 C1 C2 116.6(6) . .
C4 C2 C1 114.4(6) . .
C4 C2 C3 111.5(5) . .
C1 C2 C3 109.3(5) . .
C4 C2 H2 107.0 . .
C1 C2 H2 107.0 . .
C3 C2 H2 107.0 . .
C4 C3 C2 109.7(5) 5_656 .
C4 C3 H3A 109.7 5_656 .
C2 C3 H3A 109.7 . .
C4 C3 H3B 109.7 5_656 .
C2 C3 H3B 109.7 . .
H3A C3 H3B 108.2 . .
C2 C4 C3 111.4(6) . 5_656
C2 C4 H4A 109.4 . .
C3 C4 H4A 109.4 5_656 .
C2 C4 H4B 109.4 . .
C3 C4 H4B 109.4 5_656 .
H4A C4 H4B 108.0 . .
N11 C11 P1 112.5(4) 2_654 .
N11 C11 H11A 109.1 2_654 .
P1 C11 H11A 109.1 . .
N11 C11 H11B 109.1 2_654 .
P1 C11 H11B 109.1 . .
H11A C11 H11B 107.8 . .
N12 C12 P1 112.5(4) 7_765 .
N12 C12 H12A 109.1 7_765 .
P1 C12 H12A 109.1 . .
N12 C12 H12B 109.1 7_765 .
P1 C12 H12B 109.1 . .
H12A C12 H12B 107.8 . .
N13 C13 P1 111.5(4) . .
N13 C13 H13A 109.3 . .
P1 C13 H13A 109.3 . .
N13 C13 H13B 109.3 . .
P1 C13 H13B 109.3 . .
H13A C13 H13B 108.0 . .
N13 C14 N11 113.0(5) 2_655 .
N13 C14 H14A 109.0 2_655 .
N11 C14 H14A 109.0 . .
N13 C14 H14B 109.0 2_655 .
N11 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
N11 C15 N12 114.2(5) . 8_556
N11 C15 H15A 108.7 . .
N12 C15 H15A 108.7 8_556 .
N11 C15 H15B 108.7 . .
N12 C15 H15B 108.7 8_556 .
H15A C15 H15B 107.6 . .
N13 C16 N12 113.1(5) 7_755 .
N13 C16 H16A 109.0 7_755 .
N12 C16 H16A 109.0 . .
N13 C16 H16B 109.0 7_755 .
N12 C16 H16B 109.0 . .
H16A C16 H16B 107.8 . .
C15 N11 C11 111.9(5) . 2_655
C15 N11 C14 108.6(5) . .
C11 N11 C14 111.0(5) 2_655 .
C15 N11 Ag1 111.8(4) . .
C11 N11 Ag1 102.9(3) 2_655 .
C14 N11 Ag1 110.6(4) . .
C16 N12 C15 109.0(5) . 8
C16 N12 C12 110.8(5) . 7_755
C15 N12 C12 110.2(5) 8 7_755
C16 N12 Ag1 114.9(4) . .
C15 N12 Ag1 103.0(3) 8 .
C12 N12 Ag1 108.6(3) 7_755 .
C16 N13 C14 108.8(5) 7_765 2_654
C16 N13 C13 112.8(5) 7_765 .
C14 N13 C13 111.6(5) 2_654 .
C1 O1 Ag1 105.6(4) . .
C12 P1 C11 98.8(3) . .
C12 P1 C13 97.8(3) . .
C11 P1 C13 97.1(3) . .
C12 P1 Ag1 114.91(19) . .
C11 P1 Ag1 122.9(2) . .
C13 P1 Ag1 120.5(2) . .
O1 Ag1 P1 124.31(13) . .
O1 Ag1 N12 94.03(18) . .
P1 Ag1 N12 120.07(12) . .
O1 Ag1 N11 90.28(17) . .
P1 Ag1 N11 119.58(13) . .
N12 Ag1 N11 101.99(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.238(9) .
C1 O1 1.272(9) .
C1 C2 1.536(9) .
C2 C4 1.515(9) .
C2 C3 1.550(9) .
C2 H2 1.0000 .
C3 C4 1.535(9) 5_656
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C3 1.535(9) 5_656
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C11 N11 1.473(8) 2_654
C11 P1 1.849(6) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N12 1.503(7) 7_765
C12 P1 1.841(6) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N13 1.473(8) .
C13 P1 1.862(7) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N13 1.477(8) 2_655
C14 N11 1.478(8) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N11 1.462(8) .
C15 N12 1.484(8) 8_556
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N13 1.470(8) 7_755
C16 N12 1.471(8) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N11 C11 1.473(8) 2_655
N11 Ag1 2.502(5) .
N12 C15 1.484(8) 8
N12 C12 1.503(7) 7_755
N12 Ag1 2.467(5) .
N13 C16 1.470(8) 7_765
N13 C14 1.477(8) 2_654
O1 Ag1 2.333(5) .
P1 Ag1 2.3800(16) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 -0.010 435 232 ' '
2 0.500 0.500 -0.015 435 232 ' '
