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

data_1573322
_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] (P F6)'
_chemical_formula_moiety         'C20 H20 Ag N4 +, F6 P -'
_chemical_formula_sum            'C20 H20 Ag F6 N4 P'
_chemical_formula_weight         569.24
_chemical_melting_point          ?
_chemical_name_systematic
;
Tetrapyridinesilver(I) hexafluorophosphate
;
_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_build_8202 '
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.2831(3)
_cell_length_b                   13.2831(3)
_cell_length_c                   6.6894(7)
_cell_measurement_reflns_used    3328
_cell_measurement_temperature    300
_cell_measurement_theta_max      73.01
_cell_measurement_theta_min      4.67
_cell_volume                     1180.28(13)
_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
;
Superflip (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      300
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.044
_diffrn_reflns_av_unetI/netI     0.065
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12427
_diffrn_reflns_theta_full        76.029
_diffrn_reflns_theta_max         76.029
_diffrn_reflns_theta_min         4.708
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.061
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.15
_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   -0.020(5)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8548
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.0001152
_refine_ls_shift/su_mean         0.0000156
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.03P)^2^ + 1.19P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0652
_refine_ls_wR_factor_gt          0.0627
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                1154
_reflns_number_total             1240
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            oo2005.cif
_cod_data_source_block           I-300K
_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_sg_symbol_H-M      'I -4 '
_cod_database_code               1573322