The synthesis and crystal structure of bis[3,3-diethyl-1-(phenylimino-κ<i>N</i>)thiourea-κ<i>S</i>]silver hexafluoridophosphate
Groner, Vincent M.; Larson, Garrett E.; Kan, Yuwei; Roll, Mark F.; Moberly, James G.; Waynant, Kristopher V.; Acta Crystallographica Section E 75 (2019) 1394–1398; doi:10.1107/S2056989019011824

data_2243073
_publ_section_title
;
 The synthesis and crystal structure of
 bis[3,3-diethyl-1-(phenylimino-\k<i>N</i>)thiourea-\k<i>S</i>]silver
 hexafluoridophosphate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1394
_journal_page_last               1398
_journal_paper_doi               10.1107/S2056989019011824
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '[Ag (C11 H15 N3 S1)2] P F6'
_chemical_formula_moiety         'C22 H30 Ag N6 S2 +, P F6 -'
_chemical_formula_sum            'C22 H30 Ag F6 N6 P S2'
_chemical_formula_weight         695.48
_chemical_name_systematic
;
Bis[3,3-diethyl-1-(phenylimino-\k<i>N</i>)thiourea-\k<i>S</i>]silver
hexafluoridophosphate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 95.678(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.827(2)
_cell_length_b                   26.243(4)
_cell_length_c                   8.1218(15)
_cell_measurement_reflns_used    4249
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.18
_cell_measurement_theta_min      2.64
_cell_volume                     2932.6(8)
_computing_cell_refinement
;
SAINT (Bruker, 2003)
;
_computing_data_collection
;
APEX2 (Bruker, 2003)
;
_computing_data_reduction
;
SAINT (Bruker, 2003)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEXII area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0835
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            46111
_diffrn_reflns_theta_full        24.980
_diffrn_reflns_theta_max         24.980
_diffrn_reflns_theta_min         1.671
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2003)
;
_exptl_crystal_colour            dark_brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       needle
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.408
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5118
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0982
_refine_ls_R_factor_gt           0.0394
_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^)+(0.0336P)^2^+2.2376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.1006
_reflns_number_gt                2829
_reflns_number_total             5118
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su5511sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2932.6(9)
_cod_database_code               2243073
_shelx_estimated_absorpt_t_min   0.649
_shelx_estimated_absorpt_t_max   0.981
_shelx_hkl_checksum              34453
_shelx_res_checksum              2783
_cod_database_fobs_code 2243073