Yttrium β-diketonate complexes with triglyme: ionic and neutral isomers and outer-sphere co-ordination of triglyme †
Pollard, Kimberly D.; Vittal, Jagadese J.; Yap, Glenn P. A.; Puddephatt, Richard J.; Journal of the Chemical Society, Dalton Transactions  (1998) 1265–; doi:10.1039/a801344f

data_7028083
_publ_section_title
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 Yttrium \b-diketonate complexes with triglyme: ionic and neutral isomers
 and outer-sphere co-ordination of triglyme&#x200A;&#x2020;
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_journal_issue                   8
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1265
_journal_paper_doi               10.1039/a801344f
_journal_year                    1998
_chemical_compound_source        'see text'
_chemical_formula_moiety
Y(hfac)~4~.Y(hfac)2(triglime).0.25(Benzene+Toluene)
_chemical_formula_sum            'C41.25 H27.5 F36 O16 Y2'
_chemical_formula_weight         1640.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   38.5473(7)
_cell_length_b                   41.3150(2)
_cell_length_c                   15.6324(3)
_cell_measurement_reflns_used    'ccd data'
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      'ccd data'
_cell_measurement_theta_min      'ccd data'
_cell_volume                     24895.9(7)
_computing_data_reduction        'SHELXTL, Ver. 5.0, Siemens (1995)'
_computing_molecular_graphics    'SHELXTL, Ver. 5.0, Siemens (1995)'
_computing_publication_material  'SHELXTL, Ver. 5.0, Siemens (1995)'
_computing_structure_refinement  'SHELXTL, Ver. 5.0, Siemens (1995)'
_computing_structure_solution    'SHELXTL, Ver. 5.0, Siemens (1995)'
_diffrn_ambient_temperature      300(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0674
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49485
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    2.022
_exptl_absorpt_correction_T_max  0.745388
_exptl_absorpt_correction_T_min  0.594204
_exptl_absorpt_correction_type   'SADABS, Siemens (1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'big rock cut'
_exptl_crystal_F_000             12880
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.856
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(11)
_refine_ls_extinction_coef       0.00007(2)
_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_all   1.073
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_matrix_type           full
_refine_ls_number_parameters     582
_refine_ls_number_reflns         12434
_refine_ls_number_restraints     7075
_refine_ls_restrained_S_all      1.080
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.1244
_refine_ls_R_factor_obs          0.0870
_refine_ls_shift/esd_max         0.090
_refine_ls_shift/esd_mean        0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1625P)^2^+77.8337P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2688
_refine_ls_wR_factor_obs         0.2385
_reflns_number_observed          8300
_reflns_number_total             12439
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f801344sup1.cif
_cod_data_source_block           kim3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1625P)^2^+77.8337P] 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^)+(0.1625P)^2^+77.8337P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Fdd2
_cod_original_formula_sum        'C41.25 H27.50 F36 O16 Y2'
_cod_database_code               7028083