Photoluminescence and electroluminescence properties of three ternary lutetium complexes
Xin, Hao; Shi, Mei; Li, Fu You; Guan, Min; Gao, De Qing; Huang, Chun Hui; Ibrahim, Kurash; Liu, Feng Qin; New Journal of Chemistry 27 (2003) 1485–; doi:10.1039/b304451c

data_7050618
_publ_section_title
;
 Photoluminescence and electroluminescence properties of three ternary
 lutetium complexes
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1485
_journal_paper_doi               10.1039/b304451c
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C78 H75 Lu N6 O8 P2'
_chemical_formula_weight         1461.35
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.390(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.2633(6)
_cell_length_b                   23.0476(13)
_cell_length_c                   22.9725(6)
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      1.96
_cell_volume                     7020.3(5)
_computing_cell_refinement       'RAPID AUTO (RIGAKU, 2001)'
_computing_data_collection       'RAPID AUTO (RIGAKU, 2001)'
_computing_data_reduction        'RAPID AUTO (RIGAKU, 2001)'
_computing_molecular_graphics    'SHELXTL (SIEMENS, 1994)'
_computing_publication_material  'SHELXTL (SIEMENS, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'RIGAKU RAXIS RAPID IP'
_diffrn_measurement_method       OSCILLATION
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'ROTATING ANODE'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2020
_diffrn_reflns_av_sigmaI/netI    0.1498
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44430
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.512
_exptl_absorpt_correction_T_max  0.5645
_exptl_absorpt_correction_T_min  0.4016
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'PSI SCAN'
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3000
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.863
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       0.00018(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     857
_refine_ls_number_reflns         15587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.943
_refine_ls_R_factor_all          0.1125
_refine_ls_R_factor_gt           0.0698
_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^)+(0.0312P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                10676
_reflns_number_total             15587
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304451c.txt
_cod_data_source_block           xinhaosx407
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'MONOCLINIC' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7050618