C2-symmetric bis(oxazolinato) complexes of yttrium and lanthanum † ‡
Görlitzer, Hans W.; Spiegler, Michael; Anwander, Reiner; Journal of the Chemical Society, Dalton Transactions  (1999) 4287–; doi:10.1039/a908313h

data_7027824
_publ_section_title
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 C2-symmetric bis(oxazolinato) complexes of yttrium and
 lanthanum&#x200A;&#x2020;&#x200A;&#x2021;
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_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4287
_journal_paper_doi               10.1039/a908313h
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C23 H54 N4 O2 Si4 Y'
_chemical_formula_sum            'C23 H54 N4 O2 Si4 Y'
_chemical_formula_weight         619.97
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0695(4)
_cell_length_b                   11.4615(6)
_cell_length_c                   13.8026(7)
_cell_measurement_temperature    193
_cell_volume                     1751.18(14)
_computing_cell_refinement       'Scalepack (HKL)'
_computing_data_collection       'Collect (Nonius)'
_computing_data_reduction        'Nprocess (Nonius)'
_computing_molecular_graphics    'PLATON (SPEK, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giaccovazza)'
_diffrn_ambient_temperature      193
_diffrn_measurement_device_type  'Kappa CCD / MACH3 (Nonius)'
_diffrn_measurement_method       phi-scans/omega-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'FR591 rotating anode (Nonius)'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3470
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.62
_exptl_absorpt_coefficient_mu    1.83
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Program: Scalepack (Nonius)'
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             662
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.708
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.207
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.207
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/is^2^(Fo^2^)+(0.0000P)^2^+7.5050P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                3430
_reflns_number_total             3470
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            908313hsup1.cif
_cod_data_source_block           5a
_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/is^2^(Fo^2^)+(0.0000P)^2^+7.5050P] 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/is^2^(Fo^2^)+(0.0000P)^2^+7.5050P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7027824