Photoluminescence of Ag(i) complexes with a square-planar coordination geometry: the first observation
Artem'ev, Alexander V.; Ryzhikov, Maxim R.; Berezin, Alexey S.; Kolesnikov, Ilya E.; Samsonenko, Denis G.; Bagryanskaya, Irina Yu.; Inorganic Chemistry Frontiers 6 (2019) 2855–; doi:10.1039/C9QI00657E

data_4350080
_publ_section_title
;
 Photoluminescence of Ag(i) complexes with a square-planar coordination
 geometry: the first observation
;
_journal_issue                   10
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              2855
_journal_paper_doi               10.1039/C9QI00657E
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C31 H24 Ag F3 N6 O5 P2 S'
_chemical_formula_weight         819.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-07-27 deposited with the CCDC.	2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.786(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   15.5795(6)
_cell_length_c                   12.0439(5)
_cell_measurement_reflns_used    4584
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      28.8290
_cell_measurement_theta_min      3.6210
_cell_volume                     1587.60(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'ShelXle (H\"ubschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
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_diffrn_reflns_theta_max         29.123
_diffrn_reflns_theta_min         3.401
_diffrn_source                   'sealed X-ray tube'
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_exptl_absorpt_correction_T_min  0.98735
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0161P)^2^+1.5800P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0611
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3244
_reflns_number_total             3549
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c9qi00657e3.cif
_cod_data_source_block           ag-6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4350080
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.711
_shelx_estimated_absorpt_t_max   0.750
_shelx_res_checksum              36065
_shelx_hkl_checksum              95772