Pentacoordinated silver(I) complex featuring 8-phenylquinoline ligands: Interplay of coordination bonds, semicoordination, and stacking interactions
Bolotin, Dmitrii S.; Soldatova, Natalia S.; Demakova, Marina Ya.; Novikov, Alexander S.; Ivanov, Daniil M.; Aliyarova, Irina S.; Sapegin, Alexander; Krasavin, Mikhail; Inorganica Chimica Acta 504 (2020) 119453–; doi:10.1016/j.ica.2020.119453

data_1565251
_publ_section_title
;
 Pentacoordinated silver(I) complex featuring 8-phenylquinoline ligands:
 Interplay of coordination bonds, semicoordination, and stacking
 interactions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119453
_journal_paper_doi               10.1016/j.ica.2020.119453
_journal_volume                  504
_journal_year                    2020
_chemical_formula_moiety         'C31 H22 Ag F3 N2 O3 S'
_chemical_formula_sum            'C31 H22 Ag F3 N2 O3 S'
_chemical_formula_weight         667.43
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.3352(2)
_cell_length_b                   11.6054(3)
_cell_length_c                   24.7715(7)
_cell_measurement_reflns_used    8454
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9790
_cell_measurement_theta_min      2.9220
_cell_volume                     2683.71(12)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -93.00  -40.00   1.0000    4.9900
omega____ theta____ kappa____ phi______ frames
    -      -25.4311 -178.0000   60.0000 53

  2 omega  -25.00    2.00   1.0000    4.9900
omega____ theta____ kappa____ phi______ frames
    -      -25.4311   57.0000  -30.0000 27

  3 omega   -4.00   97.00   1.0000    4.9900
omega____ theta____ kappa____ phi______ frames
    -       26.5248   77.0000  -60.0000 101

  4 omega   40.00   66.00   1.0000    4.9900
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -99.0000 -180.0000 26

  5 omega   32.00   93.00   1.0000    4.9900
omega____ theta____ kappa____ phi______ frames
    -       26.5248 -139.0000  147.0000 61

  6 omega  -24.00    2.00   1.0000    4.9900
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -99.0000 -180.0000 26

  7 omega    6.00   53.00   1.0000    4.9900
omega____ theta____ kappa____ phi______ frames
    -       26.5248  -99.0000   30.0000 47
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            18003
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.732
_exptl_absorpt_coefficient_mu    0.887
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_description       prism
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details
;
 Flack x determined using 2417 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.031(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         6168
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0210P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0462
_refine_ls_wR_factor_ref         0.0474
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                5805
_reflns_number_total             6168
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ICA-2020-504-119453.cif
_cod_data_source_block           12478-ais-21
_cod_database_code               1565251
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C18(H18), C16(H16), C11(H11), C15(H15), C1(H1), C14(H14), C12(H12), C2(H2),
 C6(H6), C17(H17), C5(H5), C22(H22), C26(H26), C28(H28), C20(H20), C8(H8),
 C13(H13), C21(H21), C27(H27), C3(H3), C29(H29), C30(H30)
;
_shelx_res_checksum              31206
_shelx_hkl_checksum              94423
_olex2_submission_special_instructions 'No special instructions were received'