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_2016312
_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          '[Cd (C8 H1 N4 O2)2 (H2 O1)4], 2H2 O'
_chemical_formula_moiety         'C16 H10 Cd N8 O8, 2(H2 O)'
_chemical_formula_sum            'C16 H14 Cd N8 O10'
_chemical_formula_weight         590.76
_chemical_melting_point          190
_chemical_name_systematic
;
tetraaquabis(3-cyano-4-dicyanomethylene-5-oxo-4,5-dihydro-1H-pyrrol-2-\
olato)cadmium(II) 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                105.48(2)
_cell_angle_beta                 97.08(2)
_cell_angle_gamma                110.28(3)
_cell_formula_units_Z            1
_cell_length_a                   6.987(2)
_cell_length_b                   8.645(2)
_cell_length_c                   10.567(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      14
_cell_volume                     560.3(3)
_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 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  0.0120
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2838
_diffrn_reflns_theta_full        27.96
_diffrn_reflns_theta_max         27.96
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_correction_T_min  0.9027
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             294
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.392
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2693
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0299
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0363P)^2^+0.2027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0696
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                2503
_reflns_number_total             2693
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ga3063.cif
_cod_data_source_block           I
_cod_database_code               2016312
_cod_database_fobs_code          2016312