Alkali metal salts of a tetracyanopyridine (TCPy) derivative: structure characterization and luminescence properties
Chunikhin, Sergey S.; Ershov, Oleg V.; Yatsenko, Alexandr V.; Tafeenko, Viktor A.; Dmitrieva, Natalia E.; Ievlev, Mikhail Yu.; CrystEngComm 23 (2021) 2816–2824; doi:10.1039/D1CE00028D

data_7242362
_publ_section_title
;
 Alkali metal salts of a tetracyanopyridine (TCPy) derivative: structure
 characterization and luminescence properties
;
_journal_issue                   15
_journal_name_full               CrystEngComm
_journal_page_first              2816
_journal_page_last               2824
_journal_paper_doi               10.1039/D1CE00028D
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C17 H8 N5 Rb'
_chemical_formula_sum            'C17 H8 N5 Rb'
_chemical_formula_weight         367.75
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-05-01 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 127.702(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   22.0886(19)
_cell_length_b                   8.7859(4)
_cell_length_c                   20.3080(10)
_cell_measurement_reflns_used    3426
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      65.3
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_cell_volume                     3118.2(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295
_diffrn_detector                 Pilatus100K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            STOE
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'stadivari pilatus100k'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  none
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10946
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.986
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_diffrn_reflns_theta_max         72.468
_diffrn_reflns_theta_min         4.673
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.412
_exptl_absorpt_correction_T_max  0.727
_exptl_absorpt_correction_T_min  0.528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       prism
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .17
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.832
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         3053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.0574
_refine_ls_R_factor_gt           0.0313
_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^)+(0.0410P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0679
_refine_ls_wR_factor_ref         0.0746
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1915
_reflns_number_total             3053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00028d2.cif
_cod_data_source_block           ss318_rb
_cod_depositor_comments
'Adding full bibliography for 7242361--7242365.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7242362
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              35317
_shelx_hkl_checksum              77356