Design of Silver(I)−PTA Coordination Polymers through Controlled N,P-Coordination of 1,3,5-Triaza-7-phosphaadamantane (PTA) with Arylcarboxylates
Lis, Agnieszka; Guedes da Silva, M. Fátima C.; Kirillov, Alexander M.; Smoleński, Piotr; Pombeiro, Armando J. L.; Crystal Growth & Design 10 (2010) 5244–; doi:10.1021/cg101058x

data_4502115
_publ_section_title
;
 Design of Silver(I)&#x2212;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 &amp; 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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0227P)^2^+0.3756P] where P=(Fo^2^+2Fc^2^)/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