Tetraaquabis(biuret-κ^2^<i>O</i>,<i>O</i>')yttrium(III) trichloride
Harrison, William T. A.; Acta Crystallographica Section E 64 (2008) m619–; doi:10.1107/S1600536808008659

data_2218266
_publ_section_title
;
 Tetraaquabis(biuret-\k^2^<i>O</i>,<i>O</i>')yttrium(III) trichloride
;
_journal_coeditor_code           TK2260
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m619
_journal_paper_doi               10.1107/S1600536808008659
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Y (C2 H5 N3 O2)2 (H2 O)4] Cl3'
_chemical_formula_moiety         'C4 H18 N6 O8 Y 3+, 3(Cl -)'
_chemical_formula_sum            'C4 H18 Cl3 N6 O8 Y'
_chemical_formula_weight         473.50
_chemical_name_systematic
;
Tetraaquabis(biuret-\k^2^<i>O</i>,<i>O</i>')yttrium(III) trichloride
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   'difmap (O-H) and geom (N-H)'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90
_cell_angle_beta                 100.8170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.6510(4)
_cell_length_b                   13.2534(7)
_cell_length_c                   17.2547(9)
_cell_measurement_reflns_used    3637
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.4
_cell_measurement_theta_min      3.1
_cell_volume                     1718.57(16)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       \w
_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  0.019
_diffrn_reflns_av_sigmaI/netI    0.031
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8075
_diffrn_reflns_theta_full        32.6
_diffrn_reflns_theta_max         32.6
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.903
_exptl_absorpt_correction_T_max  0.611
_exptl_absorpt_correction_T_min  0.340
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.98
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         3105
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.98
_refine_ls_R_factor_all          0.038
_refine_ls_R_factor_gt           0.025
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.056
_refine_ls_wR_factor_ref         0.059
_reflns_number_gt                2464
_reflns_number_total             3105
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2260.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218266
_cod_database_fobs_code          2218266