[Yb(H~2~O)~8~][Cd~3~Cl~9~(H~2~O)]·6H~2~O
Yahyaoui, Samia; Ben Hassen, Rached; Donnadieu, Bruno; Daran, Jean Claude; Ben Salah, Abdelhamid; Acta Crystallographica Section C 59 (2003) i109–i111; doi:10.1107/S0108270103015877

data_2013548
_publ_section_title
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 [Yb(H~2~O)~8~][Cd~3~Cl~9~(H~2~O)]&#x00B7;6H~2~O
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_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i109
_journal_page_last               i111
_journal_paper_doi               10.1107/S0108270103015877
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          '[Yb (H2 O)8] [Cd3 Cl9 (H2 O)], 6H2 O'
_chemical_formula_moiety         'H16 O8 Yb 3+, H2 Cd3 Cl9 O 3-, 6H2 O'
_chemical_formula_sum            'Cd3 Cl9 H30 O15 Yb'
_chemical_formula_weight         1099.53
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 113.803(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2692(12)
_cell_length_b                   20.057(2)
_cell_length_c                   12.2820(13)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.1
_cell_measurement_theta_min      2.70
_cell_volume                     2765.3(5)
_computing_cell_refinement       'IPDS Software'
_computing_data_collection       'IPDS Software (Stoe & Cie, 1996)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1996)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'Stoe IPDS image-plate'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22337
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.72
_diffrn_standards_decay_%        0.1
_diffrn_standards_interval_time  4
_diffrn_standards_number         200
_exptl_absorpt_coefficient_mu    6.545
_exptl_absorpt_correction_T_max  0.487
_exptl_absorpt_correction_T_min  0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Symmetry-related measurements (Blessing R.H., 1995)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.641
_exptl_crystal_density_meas      2.611
_exptl_crystal_density_method    picnometry
_exptl_crystal_description       prism
_exptl_crystal_F_000             2068
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.297
_refine_diff_density_min         -1.367
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.292
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.292
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0268
_refine_ls_shift/su_max          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^)+(0.0237P)^2^+7.9527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                5551
_reflns_number_total             5583
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1020.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2013548
_cod_database_fobs_code          2013548