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_7028082
_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_formula_sum            'C21 H17 F18 O9 Y'
_chemical_formula_weight         844.26
_chemical_name_systematic
; 
 ? 
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_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
_cell_angle_alpha                90.00
_cell_angle_beta                 95.760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.202(2)
_cell_length_b                   16.225(2)
_cell_length_c                   19.192(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      10.94
_cell_measurement_theta_min      9.21
_cell_volume                     3160.8(8)
_computing_cell_refinement       'Siemens XSCANS Ver. 2.0'
_computing_data_collection       'Siemens XSCANS Ver. 2.0'
_computing_data_reduction        'Siemens XSCANS Ver. 2.0'
_computing_molecular_graphics    'Siemens SHELXTL Ver. 5.0'
_computing_publication_material  'Siemens SHELXTL Ver. 5.0'
_computing_structure_refinement  'Siemens SHELXTL Ver. 5.0'
_computing_structure_solution    'Siemens SHELXTL Ver. 5.0'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens 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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.2285
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6561
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        8.47
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.996
_exptl_absorpt_correction_T_max  0.34647
_exptl_absorpt_correction_T_min  0.28972
_exptl_absorpt_correction_type   'psi-scans method'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          0.432
_exptl_crystal_size_mid          0.416
_exptl_crystal_size_min          0.181
_refine_diff_density_max         0.745
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0008(4)
_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   0.849
_refine_ls_goodness_of_fit_obs   1.276
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         5462
_refine_ls_number_restraints     1275
_refine_ls_restrained_S_all      0.904
_refine_ls_restrained_S_obs      1.198
_refine_ls_R_factor_all          0.2278
_refine_ls_R_factor_obs          0.0880
_refine_ls_shift/esd_max         -0.079
_refine_ls_shift/esd_mean        0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2661
_refine_ls_wR_factor_obs         0.2211
_reflns_number_observed          1816
_reflns_number_total             5462
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            f801344sup1.cif
_cod_data_source_block           kim2
_cod_depositor_comments
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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 2.4.2 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^)+(0.1350P)^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^)+(0.1350P)^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 
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_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7028082