First high thermally stable organo‒inorganic 3D polymer scandium derivative as a heterogeneous Lewis acid catalyst
Perles, Josefina; Iglesias, Marta; Ruiz-Valero, Caridad; Snejko, Natalia; Chemical Communications (Cambridge, United Kingdom)  (2003) 346–347; doi:10.1039/b210034g

data_7103948
_publ_section_title
;
 First high thermally stable organo--inorganic 3D polymer scandium
 derivative as a heterogeneous Lewis acid catalyst
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   3
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              346
_journal_page_last               347
_journal_paper_doi               10.1039/b210034g
_journal_year                    2003
_chemical_formula_sum            'C10 H11 O11 Sc2'
_chemical_formula_weight         397.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.948(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.196(2)
_cell_length_b                   7.857(2)
_cell_length_c                   19.894(5)
_cell_measurement_temperature    296(2)
_cell_volume                     1429.6(6)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measurement_device       'Smart CCD Bruker'
_diffrn_measurement_method       'phi and omega 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  0.1970
_diffrn_reflns_av_sigmaI/netI    0.4897
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            7566
_diffrn_reflns_theta_max         30.92
_diffrn_reflns_theta_min         3.87
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.541
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.729
_refine_ls_goodness_of_fit_obs   0.999
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         3547
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.729
_refine_ls_restrained_S_obs      0.999
_refine_ls_R_factor_all          0.2860
_refine_ls_R_factor_obs          0.0677
_refine_ls_shift/esd_max         -3.598
_refine_ls_shift/esd_mean        0.265
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1609
_refine_ls_wR_factor_obs         0.1108
_reflns_number_observed          1023
_reflns_number_total             3547
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b210034g.txt
_cod_data_source_block           jpsc11
_cod_depositor_comments
;
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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0400P)^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^)+(0.0400P)^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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7103948