#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502112.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_4502112
loop_
_publ_author_name
'Lis, Agnieszka'
'Guedes da Silva, M. Fátima C.'
'Kirillov, Alexander M.'
'Smoleński, Piotr'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Design of Silver(I)−PTA Coordination Polymers through Controlled
 N,P-Coordination of 1,3,5-Triaza-7-phosphaadamantane (PTA) with
 Arylcarboxylates
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5244
_journal_paper_doi               10.1021/cg101058x
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C13 H17 Ag N3 O2 P'
_chemical_formula_sum            'C13 H17 Ag N3 O2 P'
_chemical_formula_weight         386.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                   11.9228(6)
_cell_length_b                   11.8475(6)
_cell_length_c                   19.5004(10)
_cell_measurement_reflns_used    4873
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.64
_cell_volume                     2754.5(2)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0408
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17575
_diffrn_reflns_theta_full        26.40
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    1.584
_exptl_absorpt_correction_T_max  0.7201
_exptl_absorpt_correction_T_min  0.6111
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.862
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0421P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0781
_reflns_number_gt                2094
_reflns_number_total             2803
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101058x_si_002.cif
_cod_data_source_block           Compound_1
_cod_database_code               4502112
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, 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 1.1970(2) 0.1824(3) 0.61856(15) 0.0151(7) Uani 1 1 d .
C2 C 1.3041(2) 0.2175(3) 0.58381(14) 0.0134(7) Uani 1 1 d .
C3 C 1.3850(2) 0.1371(3) 0.56657(15) 0.0170(7) Uani 1 1 d .
H3 H 1.3717 0.0596 0.5760 0.020 Uiso 1 1 calc R
C4 C 1.4845(3) 0.1698(3) 0.53575(16) 0.0213(8) Uani 1 1 d .
H4 H 1.5398 0.1148 0.5250 0.026 Uiso 1 1 calc R
C5 C 1.5035(3) 0.2822(3) 0.52061(17) 0.0218(8) Uani 1 1 d .
H5 H 1.5716 0.3043 0.4992 0.026 Uiso 1 1 calc R
C6 C 1.4232(3) 0.3628(3) 0.53668(15) 0.0234(8) Uani 1 1 d .
H6 H 1.4356 0.4399 0.5258 0.028 Uiso 1 1 calc R
C7 C 1.3242(3) 0.3298(3) 0.56884(15) 0.0180(7) Uani 1 1 d .
H7 H 1.2698 0.3850 0.5807 0.022 Uiso 1 1 calc R
C11 C 0.7432(3) 0.0084(3) 0.74170(15) 0.0136(7) Uani 1 1 d .
H11A H 0.7798 -0.0135 0.7853 0.016 Uiso 1 1 calc R
H11B H 0.7343 0.0915 0.7418 0.016 Uiso 1 1 calc R
C12 C 0.7339(3) -0.0059(2) 0.59914(15) 0.0159(7) Uani 1 1 d .
H12A H 0.7239 0.0766 0.5936 0.019 Uiso 1 1 calc R
H12B H 0.7652 -0.0359 0.5558 0.019 Uiso 1 1 calc R
C13 C 0.8136(2) -0.1864(3) 0.67680(15) 0.0154(7) Uani 1 1 d .
H13A H 0.8488 -0.2239 0.6368 0.018 Uiso 1 1 calc R
H13B H 0.8521 -0.2138 0.7186 0.018 Uiso 1 1 calc R
C14 C 0.5729(3) -0.0137(3) 0.67373(15) 0.0157(7) Uani 1 1 d .
H14A H 0.4946 -0.0412 0.6761 0.019 Uiso 1 1 calc R
H14B H 0.5703 0.0697 0.6702 0.019 Uiso 1 1 calc R
C15 C 0.6338(3) -0.1811(3) 0.61827(15) 0.0165(7) Uani 1 1 d .
H15A H 0.6729 -0.2108 0.5773 0.020 Uiso 1 1 calc R
H15B H 0.5575 -0.2139 0.6189 0.020 Uiso 1 1 calc R
C16 C 0.6405(2) -0.1700(2) 0.74027(15) 0.0151(7) Uani 1 1 d .
H16A H 0.6835 -0.1918 0.7816 0.018 Uiso 1 1 calc R
H16B H 0.5643 -0.2025 0.7447 0.018 Uiso 1 1 calc R
N11 N 0.6310(2) -0.04460(19) 0.73827(12) 0.0129(6) Uani 1 1 d .
N12 N 0.6245(2) -0.0582(2) 0.61204(13) 0.0151(6) Uani 1 1 d .
N13 N 0.6946(2) -0.2188(2) 0.68012(12) 0.0140(6) Uani 1 1 d .
O1 O 1.16764(17) 0.08136(17) 0.60786(11) 0.0205(5) Uani 1 1 d .
O2 O 1.14507(18) 0.25133(19) 0.65447(11) 0.0245(6) Uani 1 1 d .
P1 P 0.83404(7) -0.03266(7) 0.66948(4) 0.0135(2) Uani 1 1 d .
Ag1 Ag 1.01981(2) 0.02600(2) 0.663616(13) 0.01742(11) 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_3
O2 C1 O1 125.3(3) .
O2 C1 C2 119.8(3) .
O1 C1 C2 115.0(3) .
C7 C2 C3 119.1(3) .
C7 C2 C1 120.5(3) .
C3 C2 C1 120.4(3) .
C4 C3 C2 120.4(3) .
C4 C3 H3 119.8 .
C2 C3 H3 119.8 .
C5 C4 C3 120.1(3) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
C4 C5 C6 120.1(3) .
C4 C5 H5 120.0 .
C6 C5 H5 120.0 .
C5 C6 C7 119.6(3) .
C5 C6 H6 120.2 .
C7 C6 H6 120.2 .
C2 C7 C6 120.8(3) .
C2 C7 H7 119.6 .
C6 C7 H7 119.6 .
N11 C11 P1 112.6(2) .
N11 C11 H11A 109.1 .
P1 C11 H11A 109.1 .
N11 C11 H11B 109.1 .
P1 C11 H11B 109.1 .
H11A C11 H11B 107.8 .
N12 C12 P1 112.0(2) .
N12 C12 H12A 109.2 .
P1 C12 H12A 109.2 .
N12 C12 H12B 109.2 .
P1 C12 H12B 109.2 .
H12A C12 H12B 107.9 .
N13 C13 P1 112.8(2) .
N13 C13 H13A 109.0 .
P1 C13 H13A 109.0 .
N13 C13 H13B 109.0 .
P1 C13 H13B 109.0 .
H13A C13 H13B 107.8 .
N12 C14 N11 114.5(2) .
N12 C14 H14A 108.6 .
N11 C14 H14A 108.6 .
N12 C14 H14B 108.6 .
N11 C14 H14B 108.6 .
H14A C14 H14B 107.6 .
N12 C15 N13 113.9(2) .
N12 C15 H15A 108.8 .
N13 C15 H15A 108.8 .
N12 C15 H15B 108.8 .
N13 C15 H15B 108.8 .
H15A C15 H15B 107.7 .
N13 C16 N11 114.1(2) .
N13 C16 H16A 108.7 .
N11 C16 H16A 108.7 .
N13 C16 H16B 108.7 .
N11 C16 H16B 108.7 .
H16A C16 H16B 107.6 .
C11 N11 C14 110.9(2) .
C11 N11 C16 110.7(2) .
C14 N11 C16 107.7(2) .
C11 N11 Ag1 107.82(17) 8_557
C14 N11 Ag1 108.79(17) 8_557
C16 N11 Ag1 110.93(17) 8_557
C14 N12 C15 109.0(2) .
C14 N12 C12 111.4(2) .
C15 N12 C12 111.5(2) .
C16 N13 C13 111.0(2) .
C16 N13 C15 108.6(2) .
C13 N13 C15 111.0(2) .
C1 O1 Ag1 115.3(2) .
C11 P1 C13 97.14(14) .
C11 P1 C12 98.17(15) .
C13 P1 C12 98.18(13) .
C11 P1 Ag1 121.27(10) .
C13 P1 Ag1 115.16(10) .
C12 P1 Ag1 121.90(10) .
O1 Ag1 P1 152.63(6) .
O1 Ag1 N11 93.11(8) 8_657
P1 Ag1 N11 111.82(6) 8_657
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.241(4) .
C1 O1 1.265(4) .
C1 C2 1.504(4) .
C2 C7 1.383(4) .
C2 C3 1.396(4) .
C3 C4 1.385(4) .
C3 H3 0.9500 .
C4 C5 1.383(5) .
C4 H4 0.9500 .
C5 C6 1.388(5) .
C5 H5 0.9500 .
C6 C7 1.392(4) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C11 N11 1.479(4) .
C11 P1 1.842(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N12 1.466(4) .
C12 P1 1.846(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N13 1.471(4) .
C13 P1 1.844(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N12 1.451(4) .
C14 N11 1.483(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N12 1.465(4) .
C15 N13 1.476(4) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N13 1.459(4) .
C16 N11 1.490(4) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N11 Ag1 2.474(2) 8_557
O1 Ag1 2.172(2) .
P1 Ag1 2.3242(9) .
Ag1 N11 2.474(2) 8_657
