Tris(glycine)scandium(III) Triperchlorate: a Space-Group Correction
Wang, Zhe-Ming; Lu, Zhi; Liao, Chun-Sheng; Yan, Chun-Hua; Acta Crystallographica Section C 54 (1998) IUC9800050–; doi:10.1107/S0108270198099338

data_2007756
_publ_section_title
;
 Tris(glycine)scandium(III) Triperchlorate: a Space-Group Correction
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9800050
_journal_paper_doi               10.1107/S0108270198099338
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Sc (C2 H5 N O2 )3 ](Cl O4 )3 '
_chemical_formula_sum            'C6 H15 Cl3 N3 O18 Sc'
_chemical_formula_weight         568.52
_chemical_name_systematic
;
catena-tris(\m-Glycine)-scandium(III) tri-perchlorate
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   19.0480(9)
_cell_length_b                   19.0480(9)
_cell_length_c                   9.0530(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.27
_cell_measurement_theta_min      9.93
_cell_volume                     2844.6(2)
_computing_cell_refinement       'Nonius CAD4 (Nonius B. V., 1996)'
_computing_data_collection       'Nonius CAD4 (Nonius B. V., 1996)'
_computing_data_reduction        'MolEN (Enraf Nonius, 1990)'
_computing_molecular_graphics    'Siemens SHELXTL (1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Enraf Nonius CAD4 Mach3'
_diffrn_measurement_method       theta/2theta
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3027
_diffrn_reflns_theta_full        26.98
_diffrn_reflns_theta_max         26.98
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0.8
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.910
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1728
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.295
_refine_ls_extinction_coef       0.00071(14)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     105
_refine_ls_number_reflns         1361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0333P)^2^+5.9230P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                1172
_reflns_number_total             1361
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qa0053.cif
_cod_data_source_block           last
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               2007756
_cod_database_fobs_code          2007756