Crystal structure of Ag3Dy2(NO3)9 and quantitative comparison to isotypic compounds
Klein, Wilhelm; Acta Crystallographica Section E Crystallographic Communications 79 (2023) –; doi:10.1107/S2056989023004747

data_2022782
_publ_section_title
;
 Crystal structure of Ag3Dy2(NO3)9 and quantitative comparison to isotypic
 compounds
;
_journal_coeditor_code           PK2686
_journal_issue                   7
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989023004747
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'Ag3 Dy2 (N O3)9'
_chemical_formula_moiety         '3 Ag, 2 Dy, 9(N O3)'
_chemical_formula_sum            'Ag3 Dy2 N9 O27'
_chemical_formula_weight         1206.70
_chemical_name_systematic        'Trisilver Didysprosium nonanitrate'
_space_group_crystal_system      cubic
_space_group_IT_number           213
_space_group_name_Hall           'P 4bd 2ab 3'
_space_group_name_H-M_alt        'P 41 3 2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2004(4)
_cell_length_b                   13.2004(4)
_cell_length_c                   13.2004(4)
_cell_measurement_reflns_used    63387
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      30.72
_cell_measurement_theta_min      2.18
_cell_volume                     2300.18(12)
_computing_cell_refinement
;
<i>X-AREA</i> (Stoe & Cie, 2015)
;
_computing_data_collection
;
<i>X-AREA</i> (Stoe & Cie, 2015)
;
_computing_data_reduction
;
<i>X-AREA</i> (Stoe & Cie, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND 3.2k</i> (Brandenburg & Putz (2018)
;
_computing_publication_material
;
<i>SHELX</i> (Sheldrick, 2008) and <i>publCIF</i> (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      223(2)
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe StadiVari'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1590
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37326
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.992
_diffrn_reflns_theta_min         2.182
_diffrn_source                   'Genix 3D HF Mo'
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    9.066
_exptl_absorpt_correction_T_max  0.2151
_exptl_absorpt_correction_T_min  0.0012
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
(X-AREA; Stoe & Cie, 2015)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    3.485
_exptl_crystal_description       plate
_exptl_crystal_F_000             2208
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.009
_refine_diff_density_min         -1.070
_refine_ls_abs_structure_details
;
 Refined as an inversion twin
;
_refine_ls_abs_structure_Flack   0.18(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0445
_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^)+(0.0538P)^2^+51.0589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                715
_reflns_number_total             763
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk2686sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2300.2(2)
_cod_database_code               2022782
_shelx_hkl_checksum              53291
_shelx_res_checksum              18431
_cod_database_fobs_code 2022782