Synthesis, crystal structure and photophysical properties of bis[2,6-difluoro-3-(pyridin-2-yl)pyridine-κ<i>N</i>](trifluoromethanesulfonato-κ<i>O</i>)silver(I)
Moon, Suk-Hee; Paek, Sanghyun; Kang, Youngjin; Acta Crystallographica Section E 77 (2021) 1224–1228; doi:10.1107/S2056989021011282

data_2243987
_publ_section_title
;
 Synthesis, crystal structure and photophysical properties of
 bis[2,6-difluoro-3-(pyridin-2-yl)pyridine-\k<i>N</i>](trifluoromethanesulfonato-\k<i>O</i>)silver(I)
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1224
_journal_page_last               1228
_journal_paper_doi               10.1107/S2056989021011282
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Ag (C F3 O3 S) (C10 H6 F2 N2)2]'
_chemical_formula_moiety         'C21 H12 Ag F7 N4 O3 S'
_chemical_formula_sum            'C21 H12 Ag F7 N4 O3 S'
_chemical_formula_weight         641.28
_chemical_name_systematic
Bis[2,6-difluoro-3-(pyridin-2-yl)pyridine-\k<i>N</i>](trifluoromethanesulfonato-\k<i>O</i>)silver(I)
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                82.4508(11)
_cell_angle_beta                 73.7215(11)
_cell_angle_gamma                71.5490(11)
_cell_formula_units_Z            2
_cell_length_a                   9.0627(2)
_cell_length_b                   10.9637(3)
_cell_length_c                   12.5727(3)
_cell_measurement_reflns_used    9858
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.45
_cell_volume                     1136.26(5)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2010)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2014/7</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.338
_diffrn_reflns_theta_min         2.527
_exptl_absorpt_coefficient_mu    1.070
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.757
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         5623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0356P)^2^+0.2813P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                5262
_reflns_number_total             5623
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7990sup1.cif
_cod_data_source_block           I
_cod_database_code               2243987
_shelx_estimated_absorpt_t_min   0.687
_shelx_estimated_absorpt_t_max   0.726
_shelx_hkl_checksum              69220
_shelx_res_checksum              42866
_cod_database_fobs_code 2243987