Hexaaquabis(dimethyl sulfoxide)yttrium(III) trichloride
Kristiansson, Olof; Lindqvist-Reis, Patric; Acta Crystallographica Section C 56 (2000) 163–164; doi:10.1107/S0108270199014092

data_2010653
_publ_section_title
;
 Hexaaquabis(dimethyl sulfoxide)yttrium(III) trichloride
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              163
_journal_page_last               164
_journal_paper_doi               10.1107/S0108270199014092
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Y(C2 H6 OS)2 (H2 O)6 ]Cl3 '
_chemical_formula_moiety         'C4 H24  O8 S2 Y 3+, 3Cl-'
_chemical_formula_sum            'C4 H24 Cl3 O8 S2 Y'
_chemical_formula_weight         459.61
_chemical_name_common
;
Hexaaquabis(dimethylsulphoxide)yttrium(III) Chloride
;
_chemical_name_systematic
;
Hexaaquabis(dimethylsulphoxide)yttrium(III) Chloride
;
_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'
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.201(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.7942(11)
_cell_length_b                   12.3337(15)
_cell_length_c                   17.291(2)
_cell_measurement_reflns_used    2682
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      2.04
_cell_volume                     1839.7(4)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998b)'
_computing_data_collection       'SMART (Bruker, 1998b)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 1998a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .912
_diffrn_measured_fraction_theta_max .912
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0552
_diffrn_reflns_av_sigmaI/netI    .0826
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10933
_diffrn_reflns_theta_full        28.53
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%
;
Neglible as determined from a repetition of the first 50 frames
at the end of the experiment
;
_exptl_absorpt_coefficient_mu    3.853
_exptl_absorpt_correction_T_max  .500
_exptl_absorpt_correction_T_min  .445
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Bruker SADABS (1998c)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      1.658
_exptl_crystal_density_method
'flotation in tetrabromoethane/dichloromethane mixtures'
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          .22
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .18
_refine_diff_density_max         .486
_refine_diff_density_min         -.380
_refine_ls_extinction_coef       .0007(3)
_refine_ls_extinction_method     'SHELXL  (Bruker, 1998a)'
_refine_ls_goodness_of_fit_ref   .941
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4261
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      .940
_refine_ls_R_factor_all          .0940
_refine_ls_R_factor_gt           .0442
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0432P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0986
_reflns_number_gt                2682
_reflns_number_total             4261
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            os1077.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C4 H24 Cl3 O8 S2 Y1'
_cod_database_code               2010653