Effects of transition metal cations and temperature on the luminescence of a 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrole-2-olate anion
Gurskiy, Stanislav I.; Maklakov, Sergey S.; Dmitrieva, Natalia E.; Tafeenko, Viktor A.; New Journal of Chemistry 45 (2021) 21684–21691; doi:10.1039/D1NJ01225H

data_7061032
_publ_section_title
;
 Effects of transition metal cations and temperature on the luminescence
 of a 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrole-2-olate
 anion
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              21684
_journal_page_last               21691
_journal_paper_doi               10.1039/D1NJ01225H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C16 H10 N8 O8 Zn'
_chemical_formula_sum            'C16 H10 N8 O8 Zn'
_chemical_formula_weight         507.69
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-02-25 deposited with the CCDC.	2021-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.829(6)
_cell_angle_beta                 110.004(6)
_cell_angle_gamma                93.622(6)
_cell_formula_units_Z            1
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_cell_length_b                   7.9485(6)
_cell_length_c                   9.4149(7)
_cell_measurement_reflns_used    4207
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      34.12
_cell_measurement_theta_min      2.11
_cell_volume                     494.68(7)
_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 0.901
_diffrn_measurement_device_type  STOE
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0975
_diffrn_reflns_av_unetI/netI     0.1142
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.901
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -4
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_diffrn_reflns_number            8519
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.234
_diffrn_reflns_theta_max         36.782
_diffrn_reflns_theta_min         2.569
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.8925
_exptl_absorpt_correction_T_min  0.7173
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-AREA'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       block
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_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .10
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_refine_diff_density_min         -1.011
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4473
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.1720
_refine_ls_R_factor_gt           0.0764
_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^)+(0.1236P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1875
_refine_ls_wR_factor_ref         0.2706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1766
_reflns_number_total             4473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01225h2.cif
_cod_data_source_block           znan
_cod_depositor_comments
'Adding full bibliography for 7061031--7061032.cif.'
_cod_database_code               7061032
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91973