Crystal structure of hexaaquadichloridoytterbium(III) chloride
Knopf, Kevin M.; Crundwell, Guy; Westcott, Barry L.; Acta Crystallographica Section E 71 (2015) i5–; doi:10.1107/S2056989015008488

data_2240618
_publ_section_title
;
 Crystal structure of hexaaquadichloridoytterbium(III) chloride
;
_journal_coeditor_code           BR2249
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i5
_journal_paper_doi               10.1107/S2056989015008488
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          '[Yb Cl2 (H2 O1)6] Cl'
_chemical_formula_structural     '[Yb Cl2 H12 O6] Cl'
_chemical_formula_sum            'Cl3 H12 O6 Yb'
_chemical_formula_weight         387.49
_chemical_melting_point          350
_chemical_name_common
;
Ytterbium (III) Chloride Hexahydrate
;
_chemical_name_systematic
;
Hexaaquadichloridoytterbium(III) chloride
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_cell_angle_alpha                90
_cell_angle_beta                 131.45(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.8158(11)
_cell_length_b                   6.4651(3)
_cell_length_c                   12.7250(18)
_cell_measurement_reflns_used    7486
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      33.7730
_cell_measurement_theta_min      4.9020
_cell_volume                     481.95(18)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2009)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2009)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009) and ORTEP-3 for Windows (Farrugia, 2012)
(Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean 16.1790
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_diffrn_measurement_method       '\w scans'
_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  0.0424
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12358
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         33.659
_diffrn_reflns_theta_min         4.274
_exptl_absorpt_coefficient_mu    10.515
_exptl_absorpt_correction_T_max  0.268
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2009)
;
_exptl_crystal_colour            'light pink'
_exptl_crystal_density_diffrn    2.671
_exptl_crystal_description       block
_exptl_crystal_F_000             362
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.910
_refine_diff_density_min         -0.961
_refine_ls_extinction_coef       0.0602(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0186
_refine_ls_R_factor_gt           0.0178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0207P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0406
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                1762
_reflns_number_total             1806
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2249sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        481.92(16)
_cod_database_code               2240618
_shelx_hkl_checksum              47271
_shelx_res_checksum              56394
_cod_database_fobs_code 2240618