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_7052916
_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         'C29 H42 Cu I N5 P S3, 0.20(H2 O)'
_chemical_formula_sum            'C29 H42.4 Cu I N5 O0.2 P S3'
_chemical_formula_weight         781.87
_chemical_name_common
;
iodo-(2,9-dimetyl-1,10-phenanthroline-N,N')-
(tris(thiomorpholinomethyl) phosphine-P)-copper(i) hydrate
;
_chemical_name_systematic
;
iodo-(2,9-dimetyl-1,10-phenanthroline-N,N')-(tris(thiomorpholinomethyl)
phosphine-P)-copper(i) hydrate
;
_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                 96.660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2770(10)
_cell_length_b                   15.6610(10)
_cell_length_c                   19.109(2)
_cell_measurement_reflns_used    5668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.94
_cell_measurement_theta_min      2.81
_cell_volume                     3352.0(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.921
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            65786
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.94
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.8377
_exptl_absorpt_correction_T_min  0.7963
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'Oxford Diffraction, CrysAlis 1.171.30'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.563
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.923
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         15626
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0664
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                11159
_reflns_number_total             15626
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40229g.txt
_cod_data_source_block           3sn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C29 H42.40 Cu I N5 O0.20 P S3'
_cod_database_code               7052916