Sc₂(pydc)₂ unit based 1D, 2D and 3D metal-organic frameworks as heterogeneous Lewis acid catalysts for cyanosilylation.
Cao, Yu; Zhu, Ziqian; Xu, Jianing; Wang, Li; Sun, Jiayin; Chen, Xiaobo; Fan, Yong; Dalton transactions (Cambridge, England : 2003) 44 (2015) 1942–1947; doi:10.1039/c4dt03221g

data_7033123
_publ_section_title
;
 Sc&#x2082;(pydc)&#x2082; unit based 1D, 2D and 3D metal-organic
 frameworks as heterogeneous Lewis acid catalysts for cyanosilylation.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1942
_journal_page_last               1947
_journal_paper_doi               10.1039/c4dt03221g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C21 H17 N3 O21 Sc2'
_chemical_formula_weight         737.30
_chemical_name_systematic        Sc-pydc-2D
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.42(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.817(4)
_cell_length_b                   27.839(8)
_cell_length_c                   8.017(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2847.8(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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  0.0703
_diffrn_reflns_av_sigmaI/netI    0.1241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.578
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rodlike
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.975
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         4734
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      0.974
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0866P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                2766
_reflns_number_total             4734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt03221g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

 Adding full bibliography for 7033122--7033124.cif.
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7033123