Synthesis, structure and luminescence properties of new rare earth metal complexes with 1-phenyl-3-methyl-4-acylpyrazol-5-ones
Claudio Pettinari; Fabio Marchetti; Riccardo Pettinari; Andrei Drozdov; Sergei Troyanov; Alexander I. Voloshin; Nail M. Shavaleev; J. Chem. Soc., Dalton Trans.  (2002) 1409–1415; doi:10.1039/b108058j

data_7011147
_publ_section_title
;
 Synthesis, structure and luminescence properties of new rare earth
 metal complexes with 1-phenyl-3-methyl-4-acylpyrazol-5-ones
;
_journal_issue                   7
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1409
_journal_page_last               1415
_journal_paper_doi               10.1039/b108058j
_journal_year                    2002
_chemical_formula_sum            'C56 H53 N6 Nd O8'
_chemical_formula_weight         1082.28
_chemical_name_systematic
; 
? 
;
_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
_cell_angle_alpha                87.835(8)
_cell_angle_beta                 66.550(10)
_cell_angle_gamma                64.160(10)
_cell_formula_units_Z            2
_cell_length_a                   13.1864(8)
_cell_length_b                   14.9116(9)
_cell_length_c                   15.1994(9)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      5
_cell_volume                     2434.1(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       SMART(Bruker)
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0728
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21126
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.130
_exptl_crystal_colour            pale-violet
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_F_000             1110
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.049
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.032
_refine_ls_goodness_of_fit_obs   1.102
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         8736
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.102
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_obs          0.0442
_refine_ls_shift/esd_max         0.008
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1145
_refine_ls_wR_factor_obs         0.1018
_reflns_number_observed          7327
_reflns_number_total             11366
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b108058j.txt
_cod_data_source_block           Nd(Q')3.H2O.EtOH
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2434.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7011147