McNelly, Alice G.; Christensen, Kirsten E.; Thompson, Amber L.; Acta Crystallographica, Section E: Crystallographic Communications 80 (2024) 1326–1330; doi:10.1107/S2056989024006972

data_1573325
_journal_coeditor_code           OO2005
_journal_issue                   12
_journal_name_full
'Acta Crystallographica, Section E: Crystallographic Communications'
_journal_page_first              1326
_journal_page_last               1330
_journal_paper_doi               10.1107/S2056989024006972
_journal_volume                  80
_journal_year                    2024
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Ag (C5 H5 N)4] (Sb F6)'
_chemical_formula_moiety         'C20 H20 Ag N4 +, F6 Sb -'
_chemical_formula_sum            'C20 H20 Ag F6 N4 Sb'
_chemical_formula_weight         660.01
_chemical_melting_point          ?
_chemical_name_systematic
;
Tetrapyridinesilver(I) hexafluoroantimonate
;
_space_group_IT_number           82
_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_method           'CRYSTALS_ver_build_8202 '
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.34610(10)
_cell_length_b                   13.34610(10)
_cell_length_c                   6.57980(10)
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.53
_cell_measurement_theta_min      4.66
_cell_volume                     1171.98(2)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
CAMERON (Watkin <i>et al.</i>,  1996)
;
_computing_publication_material
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_refinement
;
CRYSTALS (Betteridge <i>et al.</i>,  2003)
;
_computing_structure_solution    'Refinement of model from 300 K'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova A'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_av_unetI/netI     0.029
_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       8
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            5473
_diffrn_reflns_theta_full        75.945
_diffrn_reflns_theta_max         75.945
_diffrn_reflns_theta_min         4.686
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    16.415
_exptl_absorpt_correction_T_max  0.623
_exptl_absorpt_correction_T_min  0.093
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.870
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
;
Parsons <i>et al.</i> (2013),
469 Friedel Pairs
;
_refine_ls_abs_structure_Flack   -0.006(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1219
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0169
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.0001002
_refine_ls_shift/su_mean         0.0000155
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 0.43P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0445
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                1215
_reflns_number_total             1219
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            oo2005.cif
_cod_data_source_block           II-100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        1171.98(3)
_cod_original_sg_symbol_H-M      'I -4 '
_cod_database_code               1573325