Grafting of bulky rare earth metal complexes onto mesoporous silica MCM-41 †
Anwander, Reiner; Görlitzer, Hans W.; Gerstberger, Gisela; Palm, Clemens; Runte, Oliver; Spiegler, Michael; Journal of the Chemical Society, Dalton Transactions  (1999) 3611–; doi:10.1039/a903096d

data_7027475
_publ_section_title
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 Grafting of bulky rare earth metal complexes onto mesoporous silica
 MCM-41&#x200A;&#x2020;
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_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3611
_journal_paper_doi               10.1039/a903096d
_journal_year                    1999
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C56 H72 N3 O4 Si Y'
_chemical_formula_sum            'C56 H72 N3 O4 Si Y'
_chemical_formula_weight         968.17
_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'
_cell_angle_alpha                108.2181(10)
_cell_angle_beta                 102.6746(15)
_cell_angle_gamma                106.0520(16)
_cell_formula_units_Z            2
_cell_length_a                   11.1378(2)
_cell_length_b                   16.8068(5)
_cell_length_c                   18.0549(5)
_cell_measurement_reflns_used    23851
_cell_measurement_temperature    193
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.56
_cell_volume                     2906.80(14)
_computing_cell_refinement       '4Scalepack (HKL)4'
_computing_data_collection       '4Collect (Nonius)4 '
_computing_data_reduction        '4Denzo (HKL)4'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ' 4SIR92 (Giacovazzo)4'
_diffrn_ambient_temperature      193
_diffrn_measured_fraction_theta_full 0.78
_diffrn_measured_fraction_theta_max 0.78
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'NONIUS FR 591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0386
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18260
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    1.07
_exptl_absorpt_correction_type   4none4
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    'no refinement of H parameters4'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         11174
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0522
_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/[\s^2^(Fo^2^)+(0.0651P)^2^+4.1854P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1433
_reflns_number_gt                9633
_reflns_number_total             11174
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            903096dsup1.cif
_cod_data_source_block           Compound5
_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 2.4.2 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^)+(0.0651P)^2^+4.1854P] 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^)+(0.0651P)^2^+4.1854P] 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               7027475