Silver(i) pyridylphosphonates ‒ synthesis, structure, stability and light-insensitivity investigation
Rendošová, Michaela; Gyepes, Róbert; Almáši, Miroslav; Bártová, Ingrida; Vargová, Zuzana; RSC Advances 9 (2019) 1570–; doi:10.1039/C8RA10136A

data_7232168
_publ_section_title
;
 Silver(i) pyridylphosphonates -- synthesis, structure, stability and
 light-insensitivity investigation
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1570
_journal_paper_doi               10.1039/C8RA10136A
_journal_volume                  9
_journal_year                    2019
_chemical_formula_moiety         'C15 H12 Ag7 N4 O12 P3'
_chemical_formula_sum            'C15 H12 Ag7 N4 O12 P3'
_chemical_formula_weight         1288.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2018-12-06 deposited with the CCDC.
2018-12-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.0070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8965(2)
_cell_length_b                   31.1708(12)
_cell_length_c                   13.7850(5)
_cell_measurement_reflns_used    9066
_cell_measurement_temperature    150.(2)
_cell_measurement_theta_max      28.1597
_cell_measurement_theta_min      2.4714
_cell_volume                     2487.05(16)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            113416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.313
_diffrn_reflns_theta_min         2.471
_exptl_absorpt_coefficient_mu    5.661
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'translucent colourless'
_exptl_crystal_density_diffrn    3.441
_exptl_crystal_description       plate
_exptl_crystal_F_000             2400
_exptl_crystal_size_max          0.645
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6183
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+5.6712P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0414
_refine_ls_wR_factor_ref         0.0441
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5228
_reflns_number_total             6183
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ra10136a2.cif
_cod_data_source_block           ag2pypo
_cod_database_code               7232168
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.121
_shelx_estimated_absorpt_t_max   0.591
_shelx_res_checksum              76211
_shelx_hkl_checksum              59114