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_7242364
_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 H10 N5 Na1 O1'
_chemical_formula_sum            'C17 H10 N5 Na O'
_chemical_formula_weight         323.29
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-04-27 deposited with the CCDC.	2021-03-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 116.722(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.6417(5)
_cell_length_b                   6.1755(2)
_cell_length_c                   30.2781(11)
_cell_measurement_reflns_used    7634
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      65.5
_cell_measurement_theta_min      4.5
_cell_volume                     3113.40(18)
_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
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.985
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            15887
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         75.269
_diffrn_reflns_theta_min         4.826
_diffrn_source                   'Cu GeniX 3D'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.801
_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    1.379
_exptl_crystal_description       needle
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          .26
_exptl_crystal_size_mid          .16
_exptl_crystal_size_min          .15
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.00065(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   0.929
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         3178
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.929
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0880P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1338
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2084
_reflns_number_total             3178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ce00028d2.cif
_cod_data_source_block           ss140_na
_cod_depositor_comments
'Adding full bibliography for 7242361--7242365.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C17 H10 N5 Na1 O1'
_cod_database_code               7242364
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              53148
_shelx_hkl_checksum              54691