Luminescent properties of three structures built from 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate and cadmium
Tafeenko, Viktor A.; Panin, Gennady N.; Baranov, Andrey N.; Bardasov, Ivan N.; Aslanov, Leonid A.; Acta Crystallographica Section C 63 (2007) m541–m547; doi:10.1107/S0108270107045453

data_2016314
_publ_section_title
;
 Luminescent properties of three structures built from
 3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1<i>H</i>-pyrrol-2-olate
 and cadmium
;
_journal_coeditor_code           GA3063
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m541
_journal_page_last               m547
_journal_paper_doi               10.1107/S0108270107045453
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd3 (C8 H1 N4 O2)2 (C8 N4 O2)2 (H2 O1)10], 0.5H2 O1'
_chemical_formula_moiety         'C32 H22 Cd3 N16 O18, 0.5(H2 O1)'
_chemical_formula_sum            'C32 H23 Cd3 N16 O18.5'
_chemical_formula_weight         2527.77
_chemical_melting_point          260
_chemical_name_systematic
;
poly[[decaaqua-bis(\m~2~-3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-
pyrrol-2-olato-\k^2^N:N')bis(\m~2~-3-cyano-4-dicyanomethylene-3H-pyrrole-
2,5-diolate-\k^2^N:N')dicadmium] 0.5-hydrate]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 119.77(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.3348(12)
_cell_length_b                   19.9640(15)
_cell_length_c                   13.5231(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      46
_cell_measurement_theta_min      22
_cell_volume                     4296.7(10)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2000)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4312
_diffrn_reflns_theta_full        71.99
_diffrn_reflns_theta_max         71.99
_diffrn_reflns_theta_min         3.55
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    12.641
_exptl_absorpt_correction_T_max  0.3853
_exptl_absorpt_correction_T_min  0.1500
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.976
_refine_ls_extinction_coef       0.000105(18)
_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   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     324
_refine_ls_number_reflns         4123
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+11.5086P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                3473
_reflns_number_total             4123
_reflns_threshold_expression     >\s(I)
_cod_data_source_file            ga3063.cif
_cod_data_source_block           III
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016314
_cod_database_fobs_code          2016314