#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:02:04 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179552 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/21/4502115.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_4502115
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         'C10 H14 Ag N3 O2 P, H2 O'
_chemical_formula_sum            'C10 H16 Ag N3 O3 P'
_chemical_formula_weight         365.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.358(3)
_cell_angle_beta                 107.925(2)
_cell_angle_gamma                106.985(2)
_cell_formula_units_Z            2
_cell_length_a                   6.9593(3)
_cell_length_b                   9.8142(5)
_cell_length_c                   10.2972(5)
_cell_measurement_reflns_used    5760
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.91
_cell_measurement_theta_min      2.74
_cell_volume                     626.86(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9011
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.21
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_T_max  0.8184
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.934
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             366
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2297
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0181
_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)+(0.0227P)²+0.3756P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0442
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                2143
_reflns_number_total             2297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg101058x_si_002.cif
_cod_data_source_block           Compound_4
_cod_database_code               4502115
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3910(3) 0.7507(2) 0.0840(2) 0.0146(5) Uani 1 1 d .
C2 C 0.4484(4) 0.6209(2) 0.0413(2) 0.0141(4) Uani 1 1 d .
C3 C 0.2895(4) 0.4839(2) -0.0126(2) 0.0157(5) Uani 1 1 d .
H3 H 0.1454 0.4723 -0.0215 0.019 Uiso 1 1 calc R
C4 C 0.6585(4) 0.6355(2) 0.0533(2) 0.0160(5) Uani 1 1 d .
H4 H 0.7676 0.7282 0.0897 0.019 Uiso 1 1 calc R
C11 C 0.0329(3) 0.8769(2) -0.1590(2) 0.0131(4) Uani 1 1 d .
H11A H 0.1039 0.9834 -0.1263 0.016 Uiso 1 1 calc R
H11B H 0.0513 0.8318 -0.0760 0.016 Uiso 1 1 calc R
C12 C -0.2369(4) 0.9047(2) -0.4109(2) 0.0151(5) Uani 1 1 d .
H12A H -0.3828 0.8772 -0.4813 0.018 Uiso 1 1 calc R
H12B H -0.1746 1.0122 -0.3879 0.018 Uiso 1 1 calc R
C13 C -0.3271(3) 0.6416(2) -0.3220(2) 0.0150(5) Uani 1 1 d .
H13A H -0.3219 0.5884 -0.2446 0.018 Uiso 1 1 calc R
H13B H -0.4761 0.6043 -0.3896 0.018 Uiso 1 1 calc R
C14 C 0.1163(3) 0.8882(2) -0.3729(2) 0.0146(4) Uani 1 1 d .
H14A H 0.1736 0.9954 -0.3429 0.017 Uiso 1 1 calc R
H14B H 0.2049 0.8600 -0.4221 0.017 Uiso 1 1 calc R
C15 C 0.0409(3) 0.6629(2) -0.2943(2) 0.0157(5) Uani 1 1 d .
H15A H 0.1285 0.6282 -0.3403 0.019 Uiso 1 1 calc R
H15B H 0.0459 0.6180 -0.2117 0.019 Uiso 1 1 calc R
C16 C -0.1916(4) 0.6870(2) -0.5108(2) 0.0161(5) Uani 1 1 d .
H16A H -0.1114 0.6538 -0.5640 0.019 Uiso 1 1 calc R
H16B H -0.3431 0.6580 -0.5734 0.019 Uiso 1 1 calc R
N11 N 0.1389(3) 0.82245(19) -0.24690(19) 0.0127(4) Uani 1 1 d .
N12 N -0.1036(3) 0.84544(19) -0.46999(19) 0.0145(4) Uani 1 1 d .
N13 N -0.1822(3) 0.61231(19) -0.39128(19) 0.0144(4) Uani 1 1 d .
O1 O 0.5137(2) 0.87395(15) 0.08008(16) 0.0155(3) Uani 1 1 d .
O2 O 0.2298(3) 0.73061(17) 0.11791(18) 0.0216(4) Uani 1 1 d .
O10 O -0.7529(3) 0.69876(18) -0.60948(19) 0.0270(4) Uani 1 1 d D
P1 P 0.74432(9) 0.83690(6) -0.25271(6) 0.01226(12) Uani 1 1 d .
Ag1 Ag 0.53315(2) 0.912784(17) -0.145992(17) 0.01524(7) Uani 1 1 d .
H10A H -0.766(4) 0.6136(13) -0.612(2) 0.023 Uiso 1 1 d D
H10B H -0.764(5) 0.712(3) -0.6878(15) 0.023 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'
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 125.2(2) . .
O2 C1 C2 118.90(19) . .
O1 C1 C2 115.93(19) . .
C4 C2 C3 119.0(2) . .
C4 C2 C1 120.88(19) . .
C3 C2 C1 120.1(2) . .
C4 C3 C2 120.3(2) 2_665 .
C4 C3 H3 119.9 2_665 .
C2 C3 H3 119.9 . .
C3 C4 C2 120.8(2) 2_665 .
C3 C4 H4 119.6 2_665 .
C2 C4 H4 119.6 . .
N11 C11 P1 112.57(14) . 1_455
N11 C11 H11A 109.1 . .
P1 C11 H11A 109.1 1_455 .
N11 C11 H11B 109.1 . .
P1 C11 H11B 109.1 1_455 .
H11A C11 H11B 107.8 . .
N12 C12 P1 111.79(14) . 1_455
N12 C12 H12A 109.3 . .
P1 C12 H12A 109.3 1_455 .
N12 C12 H12B 109.3 . .
P1 C12 H12B 109.3 1_455 .
H12A C12 H12B 107.9 . .
N13 C13 P1 112.59(14) . 1_455
N13 C13 H13A 109.1 . .
P1 C13 H13A 109.1 1_455 .
N13 C13 H13B 109.1 . .
P1 C13 H13B 109.1 1_455 .
H13A C13 H13B 107.8 . .
N12 C14 N11 114.16(17) . .
N12 C14 H14A 108.7 . .
N11 C14 H14A 108.7 . .
N12 C14 H14B 108.7 . .
N11 C14 H14B 108.7 . .
H14A C14 H14B 107.6 . .
N13 C15 N11 114.60(17) . .
N13 C15 H15A 108.6 . .
N11 C15 H15A 108.6 . .
N13 C15 H15B 108.6 . .
N11 C15 H15B 108.6 . .
H15A C15 H15B 107.6 . .
N12 C16 N13 113.70(17) . .
N12 C16 H16A 108.8 . .
N13 C16 H16A 108.8 . .
N12 C16 H16B 108.8 . .
N13 C16 H16B 108.8 . .
H16A C16 H16B 107.7 . .
C15 N11 C11 110.59(16) . .
C15 N11 C14 107.71(17) . .
C11 N11 C14 110.98(16) . .
C15 N11 Ag1 114.60(13) . .
C11 N11 Ag1 114.33(12) . .
C14 N11 Ag1 97.75(12) . .
C14 N12 C16 108.98(17) . .
C14 N12 C12 111.68(17) . .
C16 N12 C12 111.93(17) . .
C15 N13 C13 111.24(17) . .
C15 N13 C16 108.53(17) . .
C13 N13 C16 110.38(17) . .
C1 O1 Ag1 122.63(14) . 2_675
C1 O1 Ag1 117.01(13) . .
Ag1 O1 Ag1 97.28(5) 2_675 .
H10A O10 H10B 107(2) . .
C11 P1 C12 98.24(10) 1_655 1_655
C11 P1 C13 97.96(10) 1_655 1_655
C12 P1 C13 98.06(10) 1_655 1_655
C11 P1 Ag1 121.17(7) 1_655 .
C12 P1 Ag1 117.31(7) 1_655 .
C13 P1 Ag1 119.39(7) 1_655 .
O1 Ag1 P1 137.40(4) 2_675 .
O1 Ag1 O1 82.71(5) 2_675 .
P1 Ag1 O1 125.92(4) . .
O1 Ag1 N11 83.31(6) 2_675 .
P1 Ag1 N11 122.46(4) . .
O1 Ag1 N11 89.72(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O2 1.242(3) .
C1 O1 1.273(3) .
C1 C2 1.509(3) .
C2 C4 1.392(3) .
C2 C3 1.398(3) .
C3 C4 1.389(3) 2_665
C3 H3 0.9500 .
C4 C3 1.389(3) 2_665
C4 H4 0.9500 .
C11 N11 1.483(3) .
C11 P1 1.842(2) 1_455
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N12 1.472(3) .
C12 P1 1.842(2) 1_455
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N13 1.477(3) .
C13 P1 1.844(2) 1_455
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N12 1.457(3) .
C14 N11 1.488(3) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N13 1.468(3) .
C15 N11 1.478(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N12 1.461(3) .
C16 N13 1.484(3) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N11 Ag1 2.4590(17) .
O1 Ag1 2.2840(15) 2_675
O1 Ag1 2.4316(15) .
O10 H10A 0.811(9) .
O10 H10B 0.813(10) .
P1 C11 1.842(2) 1_655
P1 C12 1.842(2) 1_655
P1 C13 1.844(2) 1_655
P1 Ag1 2.3244(6) .
Ag1 O1 2.2840(15) 2_675
