Luminescence properties of the structure built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate and caesium(I)
Tafeenko, Viktor A.; Gurskiy, Stanislav I.; Fazylbekov, Marat F.; Baranov, Andrey N.; Aslanov, Leonid A.; Acta Crystallographica Section C 66 (2010) m32–m34; doi:10.1107/S0108270109055097

data_2017506
_publ_section_title
;
 Luminescence properties of the structure built from
 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
 and caesium(I)
;
_journal_coeditor_code           FG3147
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m32
_journal_page_last               m34
_journal_paper_doi               10.1107/S0108270109055097
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'Cs +, C8 H N4 O2 -'
_chemical_formula_moiety         'Cs +, C8 H N4 O2 -'
_chemical_formula_sum            'C8 H Cs N4 O2'
_chemical_formula_weight         318.04
_chemical_name_systematic
;
caesium(I) 3-cyano-4-dicyanomethylene-2,5-dioxopyrrolidin-3-ide
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.040(11)
_cell_angle_beta                 90.834(13)
_cell_angle_gamma                100.401(12)
_cell_formula_units_Z            2
_cell_length_a                   5.8737(9)
_cell_length_b                   9.2927(11)
_cell_length_c                   9.6759(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      12
_cell_volume                     475.90(12)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD-4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2424
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.873
_exptl_absorpt_correction_T_max  0.5380
_exptl_absorpt_correction_T_min  0.0840
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    2.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             296
_exptl_crystal_size_max          .08
_exptl_crystal_size_mid          .06
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.929
_refine_diff_density_min         -1.745
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2290
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+0.1745P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1343
_reflns_number_gt                1665
_reflns_number_total             2290
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fg3147.cif
_cod_data_source_block           I
_cod_original_cell_volume        475.90(11)
_cod_database_code               2017506
_cod_database_fobs_code          2017506