Synthesis and crystal structure of the first scandium-containing open framework solidElectronic supplementary information (ESI) available: crystallographic tables, TGA and TG-MS, le Bail plot and Rietveld fit. See http://www.rsc.org/suppdata/cc/b2/b202500k/
Bull, Ivor; Wheatley, Paul S.; Lightfoot, Philip; Morris, Russell E.; Sastre, Enrique; Wright, Paul A.; Chemical Communications  (2002) 1180–; doi:10.1039/b202500k

data_7114383
_publ_section_title
;
 Synthesis and crystal structure of the first scandium-containing open
 framework solidElectronic supplementary information (ESI) available:
 crystallographic tables, TGA and TG-MS, le Bail plot and Rietveld fit.
 See http://www.rsc.org/suppdata/cc/b2/b202500k/
;
_journal_issue                   11
_journal_name_full               'Chemical Communications'
_journal_page_first              1180
_journal_paper_doi               10.1039/b202500k
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C8 N4 O4 P1 Sc1'
_chemical_formula_structural     'SC1 P1 O4 C8 N4'
_chemical_formula_sum            'C1.6 H4 N0.8 O8.3 S2.2 Sc0.93'
_chemical_formula_weight         279.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           222
_symmetry_cell_setting           cubic
_symmetry_Int_Tables_number      222
_symmetry_space_group_name_Hall  '-P 4a 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2002-02-09T14:30:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            60
_cell_length_a                   25.2469(3)
_cell_length_b                   25.2469(3)
_cell_length_c                   25.2469(3)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_measurement_wavelength     0.71073
_cell_volume                     16092.5(3)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            74745
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             8424
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         7.498
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.356
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.364
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.1816
_refine_ls_R_factor_gt           0.1225
_refine_ls_shift/su_max          0.103
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1922P)^2^+175.6767P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3397
_refine_ls_wR_factor_ref         0.3897
_reflns_number_gt                1222
_reflns_number_total             1945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b202500k.txt
_cod_data_source_block           ibrm2
_cod_original_sg_symbol_H-M      'P n -3 n'
_cod_original_formula_sum        'C1.60 H4 N0.80 O8.30 S2.20 Sc0.93'
_cod_database_code               7114383