Tris[4-(3-methyl-4-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)isobutanolato-κ^2^<i>O</i>,<i>O</i>']bis(triphenylphosphine oxide-κ<i>O</i>)europium(III)
Qian-Yong Cao; Li-Qun Huang; Zhong-Wei Wang; Chang-Jian Yang; Xi-Cun Gao; Acta Crystallographica Section E 61 (2005) m2414–m2415; doi:10.1107/S160053680503446X

data_2207406
_publ_section_title
;Tris[4-(3-methyl-4-oxo-1-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-4-ylidene)isobutanolato-\k^2^<i>O</i>,<i>O</i>']bis(triphenylphosphine
 oxide-\k<i>O</i>)europium(III)
;
_journal_coeditor_code           XU6061
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2414
_journal_page_last               m2415
_journal_paper_doi               10.1107/S160053680503446X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Eu (C14 H15 N2 O2)3 (C18 H15 O P)2]'
_chemical_formula_moiety         'C78 H75 Eu N6 O8 P2'
_chemical_formula_sum            'C78 H75 Eu N6 O8 P2'
_chemical_formula_weight         1438.34
_chemical_name_systematic
;Tris[4-(3-methyl-4-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-ylidene)isobutanolato-
\k^2^O,O']bis(triphenylphosphine
 oxide-\kO)europium(III)
;
_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                 91.890(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.3872(14)
_cell_length_b                   23.187(2)
_cell_length_c                   23.130(2)
_cell_measurement_reflns_used    5765
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      2.3
_cell_volume                     7175.9(12)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1999)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.081
_diffrn_reflns_av_sigmaI/netI    0.119
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            41976
_diffrn_reflns_theta_full        27.0
_diffrn_reflns_theta_max         27.0
_diffrn_reflns_theta_min         1.7
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.978
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2968
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     865
_refine_ls_number_reflns         15550
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.127
_refine_ls_R_factor_gt           0.048
_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^)+(0.0389P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.085
_refine_ls_wR_factor_ref         0.110
_reflns_number_gt                8316
_reflns_number_total             15550
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu6061.cif
_cod_data_source_block           I
_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_enum 1527 2010-12-29 10:47:43Z saulius 

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        7175.7(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207406
_cod_database_fobs_code          2207406