Luminescence properties of three structures built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate and alkaline metals (Na, K and Rb)
Tafeenko, Viktor A.; Gurskiy, Stanislav I.; Baranov, Andrey N.; Kaisarova, Tatiana V.; Aslanov, Leonid A.; Acta Crystallographica Section C 65 (2009) m52–m55; doi:10.1107/S0108270108043783

data_2016952
_publ_section_title
;
 Luminescence properties of three structures built from
 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
 and alkaline metals (Na, K and Rb)
;
_journal_coeditor_code           FA3172
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m52
_journal_page_last               m55
_journal_paper_doi               10.1107/S0108270108043783
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'Rb +, C8 H N4 O2 -'
_chemical_formula_moiety         'Rb +, C8 H N4 O2 -'
_chemical_formula_sum            'C8 H N4 O2 Rb'
_chemical_formula_weight         270.60
_chemical_melting_point          520
_chemical_name_common
;
?
;
_chemical_name_systematic
;
rubidium(I)
3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.215(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2753(5)
_cell_length_b                   9.6013(9)
_cell_length_c                   21.614(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      46
_cell_measurement_theta_min      28
_cell_volume                     883.55(16)
_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           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_sigmaI/netI    0.0196
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1834
_diffrn_reflns_theta_full        74.45
_diffrn_reflns_theta_max         74.45
_diffrn_reflns_theta_min         4.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    7.615
_exptl_absorpt_correction_T_max  0.6784
_exptl_absorpt_correction_T_min  0.5183
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.034
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             520
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .075
_exptl_crystal_size_min          .05
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.407
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1787
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0377P)^2^+1.1175P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0702
_refine_ls_wR_factor_ref         0.0716
_reflns_number_gt                1637
_reflns_number_total             1787
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fa3172.cif
_cod_data_source_block           rb
_cod_original_cell_volume        883.53(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2016952
_cod_database_fobs_code          2016952