Novel three-dimensional coordination polymer of 2-(1,3,5-triaza-7-phosphoniatricyclo[3.3.1.1^3,7^]decan-7-yl)ethanoic acid with silver(I) tetrafluoroborate
Udvardy, Antal; Kathó, Ágnes; Papp, Gábor; Joó, Ferenc; Gál, Gyula Tamás; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022000767

data_2244024
_publ_section_title
;
 Novel three-dimensional coordination polymer of
 2-(1,3,5-triaza-7-phosphoniatricyclo[3.3.1.1^3,7^]decan-7-yl)ethanoic
 acid with silver(I) tetrafluoroborate
;
_journal_coeditor_code           EX2052
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022000767
_journal_volume                  78
_journal_year                    2022
_chemical_absolute_configuration unk
_chemical_formula_iupac          '[Ag (C9 H16 N3 O2 P)] B F4'
_chemical_formula_moiety         'C9 H16 Ag N3 O2 P +, B F4 -'
_chemical_formula_sum            'C9 H16 Ag B F4 N3 O2 P'
_chemical_formula_weight         423.90
_chemical_name_systematic
;Poly[[[\m~3~-2-(1,3,5-triaza-7-phosphoniatricyclo[3.3.1.1^3,7^]decan-7-yl)ethanoate-\k^4^<i>N</i>:<i>N</i>':<i>O</i>,<i>O</i>']silver(I)]
tetrafluoroborate]
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.260(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.116(5)
_cell_length_b                   12.186(5)
_cell_length_c                   10.979(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.2
_cell_measurement_theta_min      9.1
_cell_volume                     1339.4(11)
_computing_cell_refinement
;
<i>MACH3/PC</i> (Enraf--Nonius, 1992)
;
_computing_data_collection
;
<i>MACH3/PC</i> (Enraf--Nonius, 1992)
;
_computing_data_reduction
;
<i>PROFIT</i> (Streltsov & Zavodnik, 1989)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR97  (Burla <i>et al.</i>,  2007)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'profiled omega/2theta scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0092
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            1358
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.464
_diffrn_reflns_theta_min         3.058
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 184
_diffrn_standards_interval_time  110
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.678
_exptl_absorpt_correction_T_max  0.7546
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North <i>et al.</i>,  1968)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.102
_exptl_crystal_description       prism
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.202
_refine_diff_density_min         -1.543
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower
;
_refine_ls_abs_structure_Flack   0.13(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1313
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0873P)^2^+4.2725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1216
_refine_ls_wR_factor_ref         0.1225
_reflns_number_gt                1299
_reflns_number_total             1313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ex2052sup1.cif
_cod_data_source_block           I
_cod_database_code               2244024
_shelx_hkl_checksum              44111
_shelx_res_checksum              56999
_cod_database_fobs_code 2244024