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_2016953
_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          'Na +, C8 H N4 O2 -, 2H2 O'
_chemical_formula_moiety         'Na +, C8 H N4 O2 -, 2(H2 O)'
_chemical_formula_sum            'C8 H5 N4 Na O4'
_chemical_formula_weight         244.15
_chemical_melting_point          530
_chemical_name_systematic
;sodium(I)
3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
 dihydrate
;
_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                108.849(12)
_cell_angle_beta                 94.079(12)
_cell_angle_gamma                91.58(2)
_cell_formula_units_Z            2
_cell_length_a                   3.6549(8)
_cell_length_b                   10.1920(12)
_cell_length_c                   14.8401(16)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      46
_cell_measurement_theta_min      31
_cell_volume                     521.09(15)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0769
_diffrn_reflns_av_sigmaI/netI    0.0454
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1794
_diffrn_reflns_theta_full        64.90
_diffrn_reflns_theta_max         64.90
_diffrn_reflns_theta_min         3.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.447
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.242
_refine_ls_extinction_coef       0.011(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         1721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0523
_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^)+(0.0793P)^2^+0.0504P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1436
_reflns_number_gt                1212
_reflns_number_total             1721
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            fa3172.cif
_cod_data_source_block           na
_cod_original_cell_volume        521.09(14)
_cod_database_code               2016953
_cod_database_fobs_code          2016953