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_7061031
_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 H14 Mn N8 O10'
_chemical_formula_sum            'C16 H14 Mn N8 O10'
_chemical_formula_weight         533.29
_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   difmap
_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                105.20(2)
_cell_angle_beta                 97.89(2)
_cell_angle_gamma                109.80(2)
_cell_formula_units_Z            1
_cell_length_a                   6.963(2)
_cell_length_b                   8.5910(10)
_cell_length_c                   10.532(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     554.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 diffractometr'
_diffrn_measurement_method       'non-profiled omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2257
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.915
_diffrn_reflns_theta_min         4.492
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.50
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_description       block
_exptl_crystal_F_000             271
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .21
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.667
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.013(2)
_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   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0486P)^2^+0.3199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1053
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1848
_reflns_number_total             2130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj01225h2.cif
_cod_data_source_block           mn1248
_cod_depositor_comments
'Adding full bibliography for 7061031--7061032.cif.'
_cod_database_code               7061031
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              42353