Synthesis, Structure, Photoluminescence, and Electroluminescence Properties of a New Dysprosium Complex
Li, Z.-F.; Zhou, L.; Yu, J.-B.; Zhang, H.-J.; Deng, R.-P.; Peng, Z.-P.; Guo, Z.-Y.; Journal of Physical Chemistry C 111 (2007) 2295–; doi:10.1021/jp064749t

data_1505046
_publ_section_title
;
 Synthesis, Structure, Photoluminescence, and Electroluminescence
 Properties of a New Dysprosium Complex
;
_journal_issue                   5
_journal_name_full               'Journal of Physical Chemistry C'
_journal_page_first              2295
_journal_paper_doi               10.1021/jp064749t
_journal_volume                  111
_journal_year                    2007
_chemical_formula_sum            'C78 H75 Dy N6 O8 P2'
_chemical_formula_weight         1448.88
_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                 91.51(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.263(3)
_cell_length_b                   23.046(5)
_cell_length_c                   22.945(5)
_cell_measurement_temperature    293(2)
_cell_volume                     7011(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0889
_diffrn_reflns_av_sigmaI/netI    0.0733
_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            64729
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.172
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2980
_refine_diff_density_max         1.294
_refine_diff_density_min         -1.967
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.00095(9)
_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   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         15897
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0461
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+10.5202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                11432
_reflns_number_total             15897
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp064749tsi20060725_100130.cif
_cod_data_source_block           shelxl
_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.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        7011(2)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               1505046