A functional model for lanthanide doped silicate materials: synthesis of an apically substituted samarium silsesquioxane complex
Arnold, Polly L.; Blake, Alexander J.; Hall, Sarah N.; Ward, Benjamin D.; Wilson, Claire; Journal of the Chemical Society, Dalton Transactions  (2001) 488–; doi:10.1039/b009123p

data_7702515
_publ_section_title
;
 A functional model for lanthanide doped silicate materials: synthesis of
 an apically substituted samarium silsesquioxane complex
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              488
_journal_paper_doi               10.1039/b009123p
_journal_year                    2001
_chemical_formula_moiety         'C41 H80 O12 Si8'
_chemical_formula_sum            'C41 H80 O12 Si8'
_chemical_formula_weight         989.77
_chemical_melting_point          201.0(10)
_chemical_name_common            99002
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   'difference Fourier'
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_cell_angle_alpha                90.00
_cell_angle_beta                 105.651(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
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_cell_length_b                   17.1093(8)
_cell_length_c                   29.2595(9)
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_cell_measurement_theta_max      26
_cell_measurement_theta_min      1.92
_cell_volume                     10636.8(8)
_computing_cell_refinement       'DENZO and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
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_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.922
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Nonius kappaCCD area detector'
_diffrn_measurement_method       omega
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enraf Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_sigmaI/netI    0.1602
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
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_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            39063
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.255
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_exptl_absorpt_correction_T_min  0.765
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SHELXTL version 5.1 (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.348
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    'riding model'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1069
_refine_ls_number_reflns         15030
_refine_ls_number_restraints     831
_refine_ls_restrained_S_all      0.963
_refine_ls_R_factor_all          0.173
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.179
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1152P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1690
_refine_ls_wR_factor_ref         0.2153
_reflns_number_gt                7633
_reflns_number_total             15030
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b009123p.txt
_cod_data_source_block           cysioh
_cod_depositor_comments
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The following automatic conversions were performed:

data name '_atom_site_symetry_multiplicity' was replaced with
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Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 

The following automatic conversions were performed:

data item '_chemical_melting_point' value '200-202' was changed to
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estimated.

data item '_geom_bond_publ_flag' value 'Y' was changed to 'y' in
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/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
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data item '_geom_bond_publ_flag' value 'YES' was changed to 'yes' in
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/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (2 times).

data item '_geom_bond_publ_flag' value 'Yes' was changed to 'yes' in
accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26 (41 times).

data item '_atom_sites_solution_hydrogens' value 'placed
geometrically' was changed to 'geom'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7702515