#------------------------------------------------------------------------------
#$Date: 2016-03-24 01:39:03 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179540 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/09/4500973.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_4500973
loop_
_publ_author_name
'Kirillov, Alexander M.'
'Wieczorek, Sabina W.'
'Lis, Agnieszka'
'Guedes da Silva, M. Fátima C.'
'Florek, Magdalena'
'Król, Jarosław'
'Staroniewicz, Zdzisław'
'Smoleński, Piotr'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 1,3,5-Triaza-7-phosphaadamantane-7-oxide (PTA═O): New Diamondoid
 Building Block for Design of Three-Dimensional Metal--Organic Frameworks
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              2711
_journal_paper_doi               10.1021/cg200571y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C6 H12 Ag N4 O4 P'
_chemical_formula_sum            'C6 H12 Ag N4 O4 P'
_chemical_formula_weight         343.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   7.7286(4)
_cell_length_b                   10.0328(6)
_cell_length_c                   13.4998(8)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      3.02
_cell_volume                     1046.77(10)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5720
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  0.7315
_exptl_absorpt_correction_T_min  0.5643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.177
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0165
_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)+(0.0220P)²+0.2642P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0480
_refine_ls_wR_factor_ref         0.0481
_reflns_number_gt                1988
_reflns_number_total             2021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200571y_si_002.cif
_cod_data_source_block           compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'ORTHORHOMBIC' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               4500973
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'
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
C11 C 0.2681(4) 0.5832(3) 1.0802(2) 0.0163(7) Uani 1 1 d .
H11A H 0.2160 0.6663 1.0542 0.020 Uiso 1 1 calc R
H11B H 0.1766 0.5325 1.1150 0.020 Uiso 1 1 calc R
C12 C 0.5340(5) 0.5857(4) 0.9388(2) 0.0208(7) Uani 1 1 d .
H12A H 0.6031 0.5368 0.8888 0.025 Uiso 1 1 calc R
H12B H 0.4919 0.6694 0.9083 0.025 Uiso 1 1 calc R
C13 C 0.4619(4) 0.3530(3) 1.0443(2) 0.0158(7) Uani 1 1 d .
H13A H 0.3757 0.2945 1.0767 0.019 Uiso 1 1 calc R
H13B H 0.5295 0.2983 0.9971 0.019 Uiso 1 1 calc R
C14 C 0.7141(4) 0.4971(3) 1.0727(2) 0.0166(6) Uani 1 1 d .
H14A H 0.7998 0.5246 1.1232 0.020 Uiso 1 1 calc R
H14B H 0.7759 0.4443 1.0218 0.020 Uiso 1 1 calc R
C15 C 0.5485(4) 0.6925(3) 1.1007(2) 0.0167(7) Uani 1 1 d .
H15A H 0.4970 0.7719 1.0687 0.020 Uiso 1 1 calc R
H15B H 0.6319 0.7242 1.1511 0.020 Uiso 1 1 calc R
C16 C 0.4848(4) 0.4934(3) 1.1937(2) 0.0138(6) Uani 1 1 d .
H16A H 0.5645 0.5181 1.2481 0.017 Uiso 1 1 calc R
H16B H 0.3905 0.4392 1.2227 0.017 Uiso 1 1 calc R
N1 N 0.5837(3) 0.2801(3) 0.79276(18) 0.0180(5) Uani 1 1 d .
N11 N 0.0908(3) 0.3830(3) 0.65128(17) 0.0134(5) Uani 1 1 d .
N12 N 0.6422(3) 0.6163(3) 1.02602(18) 0.0165(6) Uani 1 1 d .
N13 N 0.5807(3) 0.4103(3) 1.12097(17) 0.0119(5) Uani 1 1 d .
O1 O 0.2188(3) 0.4459(2) 0.90337(15) 0.0264(6) Uani 1 1 d .
O11 O 0.4950(3) 0.3382(3) 0.72972(19) 0.0351(7) Uani 1 1 d .
O12 O 0.5218(3) 0.1825(3) 0.8378(2) 0.0353(6) Uani 1 1 d .
O13 O 0.7326(3) 0.3202(3) 0.81193(18) 0.0317(6) Uani 1 1 d .
P1 P 0.35167(10) 0.48454(9) 0.97805(6) 0.01655(19) Uani 1 1 d .
Ag1 Ag 0.19480(3) 0.26328(2) 0.787714(15) 0.01605(8) 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
N11 C11 P1 110.6(2) 4_565 .
N11 C11 H11A 109.5 4_565 .
P1 C11 H11A 109.5 . .
N11 C11 H11B 109.5 4_565 .
P1 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N12 C12 P1 108.8(2) . .
N12 C12 H12A 109.9 . .
P1 C12 H12A 109.9 . .
N12 C12 H12B 109.9 . .
P1 C12 H12B 109.9 . .
H12A C12 H12B 108.3 . .
N13 C13 P1 110.5(2) . .
N13 C13 H13A 109.5 . .
P1 C13 H13A 109.5 . .
N13 C13 H13B 109.5 . .
P1 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
N12 C14 N13 113.7(2) . .
N12 C14 H14A 108.8 . .
N13 C14 H14A 108.8 . .
N12 C14 H14B 108.8 . .
N13 C14 H14B 108.8 . .
H14A C14 H14B 107.7 . .
N12 C15 N11 114.3(3) . 4_565
N12 C15 H15A 108.7 . .
N11 C15 H15A 108.7 4_565 .
N12 C15 H15B 108.7 . .
N11 C15 H15B 108.7 4_565 .
H15A C15 H15B 107.6 . .
N13 C16 N11 114.1(2) . 4_565
N13 C16 H16A 108.7 . .
N11 C16 H16A 108.7 4_565 .
N13 C16 H16B 108.7 . .
N11 C16 H16B 108.7 4_565 .
H16A C16 H16B 107.6 . .
O11 N1 O13 120.1(3) . .
O11 N1 O12 119.5(3) . .
O13 N1 O12 120.4(3) . .
C15 N11 C16 108.6(2) 4_564 4_564
C15 N11 C11 110.5(2) 4_564 4_564
C16 N11 C11 110.2(2) 4_564 4_564
C15 N11 Ag1 110.47(19) 4_564 .
C16 N11 Ag1 105.05(16) 4_564 .
C11 N11 Ag1 111.80(18) 4_564 .
C15 N12 C14 108.7(2) . .
C15 N12 C12 112.3(2) . .
C14 N12 C12 112.9(3) . .
C16 N13 C13 111.5(2) . .
C16 N13 C14 107.8(2) . .
C13 N13 C14 110.1(2) . .
C16 N13 Ag1 105.09(16) . 2_557
C13 N13 Ag1 108.27(18) . 2_557
C14 N13 Ag1 114.05(18) . 2_557
P1 O1 Ag1 133.46(14) . .
N1 O11 Ag1 98.80(18) . .
O1 P1 C13 118.01(15) . .
O1 P1 C12 118.86(14) . .
C13 P1 C12 100.76(16) . .
O1 P1 C11 114.24(14) . .
C13 P1 C11 100.93(14) . .
C12 P1 C11 101.12(15) . .
N13 Ag1 N11 132.51(9) 2_457 .
N13 Ag1 O1 104.86(8) 2_457 .
N11 Ag1 O1 98.39(8) . .
N13 Ag1 O11 136.94(8) 2_457 .
N11 Ag1 O11 85.42(8) . .
O1 Ag1 O11 84.57(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C11 N11 1.492(4) 4_565
C11 P1 1.817(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N12 1.477(4) .
C12 P1 1.816(4) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 N13 1.498(4) .
C13 P1 1.808(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 N12 1.462(4) .
C14 N13 1.499(4) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 N12 1.458(4) .
C15 N11 1.483(4) 4_565
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 N13 1.486(4) .
C16 N11 1.486(4) 4_565
C16 H16A 0.9900 .
C16 H16B 0.9900 .
N1 O11 1.238(3) .
N1 O13 1.246(3) .
N1 O12 1.248(4) .
N11 C15 1.483(4) 4_564
N11 C16 1.486(4) 4_564
N11 C11 1.492(4) 4_564
N11 Ag1 2.341(2) .
N13 Ag1 2.309(2) 2_557
O1 P1 1.490(2) .
O1 Ag1 2.414(2) .
O11 Ag1 2.562(3) .
Ag1 N13 2.309(2) 2_457
