Solid state luminescence of copper(i) (pseudo)halide complexes with neocuproine and aminomethylphosphanes derived from morpholine and thiomorpholine
Starosta, Radosław; Komarnicka, Urszula K.; Puchalska, Małgorzata; Barys, Maciej; New Journal of Chemistry 36 (2012) 1673–; doi:10.1039/c2nj40229g

data_7052917
_publ_section_title
;
 Solid state luminescence of copper(i) (pseudo)halide complexes with
 neocuproine and aminomethylphosphanes derived from morpholine and
 thiomorpholine
;
_journal_issue                   8
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1673
_journal_paper_doi               10.1039/c2nj40229g
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety         'C30 H42 Cu N6 O3 P S'
_chemical_formula_sum            'C30 H42 Cu N6 O3 P S'
_chemical_formula_weight         661.29
_chemical_name_systematic
;
Isothiocyanato-(2,9-dimetyl-1,10-phenanthroline-N,N')
-(tris(morpholinomethyl)phosphine-P)-copper(i)
;
_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                86.10(2)
_cell_angle_beta                 76.29(1)
_cell_angle_gamma                77.52(1)
_cell_formula_units_Z            2
_cell_length_a                   8.067(1)
_cell_length_b                   13.205(1)
_cell_length_c                   16.127(2)
_cell_measurement_reflns_used    10372
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.97
_cell_measurement_theta_min      2.80
_cell_volume                     1629.3(3)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, date)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, date)'
_computing_data_reduction        'CrysAlis RED '
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measurement_device_type  KM4-CCD
_diffrn_measurement_method       /w
_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  0.0529
_diffrn_reflns_av_sigmaI/netI    0.1273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.97
_diffrn_reflns_theta_min         2.80
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.921
_exptl_absorpt_correction_T_min  0.906
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, CrysAlis 1.171.30'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.537
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.822
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         14138
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.822
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0804
_reflns_number_gt                7427
_reflns_number_total             14138
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40229g.txt
_cod_data_source_block           3nr
_cod_database_code               7052917