Ammonium diaqua(ethylenediaminetetraacetato)scandium(III) trihydrate
Zhang, Ya-Wen; Wang, Zhe-Ming; Jia, Jiang-Tao; Liao, Chun-Sheng; Yan, Chun-Hua; Acta Crystallographica Section C 55 (1999) 1418–1420; doi:10.1107/S0108270199008057

data_2008906
_publ_section_title
;
 Ammonium diaqua(ethylenediaminetetraacetato)scandium(III) trihydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1418
_journal_page_last               1420
_journal_paper_doi               10.1107/S0108270199008057
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety
'(N1 H4) [Sc1 (C10 H12 N2 O8)(H2 O1)2)], 3H2 O1'
_chemical_formula_sum            'C10 H26 N3 O13 Sc'
_chemical_formula_weight         441.30
_chemical_name_systematic
;
Ammonium di-aquo ethylenediaminetetraacetate scandiumate trihydrate.
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 106.314(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6512(10)
_cell_length_b                   8.7080(6)
_cell_length_c                   17.0124(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.41
_cell_measurement_theta_min      11.48
_cell_volume                     1798.7(2)
_computing_cell_refinement       'CAD-4 ARGUS Software'
_computing_data_collection       'CAD-4 ARGUS Software (Nonius, 1996)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997b)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4 MACH3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.072
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4981
_diffrn_reflns_theta_full        29.06
_diffrn_reflns_theta_max         29.06
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        -0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.483
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.936
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.894
_refine_diff_density_min         -0.950
_refine_ls_extinction_coef       0.0068(16)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997a)'
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4782
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.045
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0998P)^2^+0.9968P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.152
_reflns_number_gt                4089
_reflns_number_total             4782
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1032.cif
_cod_data_source_block           ScEDTA
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2008906