Influence of Lattice Interactions on the Jahn-Teller Distortion of the [Cu(H2O)6]2+ Ion: Dependence of the Crystal Structure of K2xRb2-2x[Cu(H2O)6](SeO4)2 upon the K/Rb Ratio
Charles J. Simmons; Horst Stratemeier; Michael A. Hitchman; Mark J. Riley; Inorganic Chemistry 52 (2013) 10481–10499; doi:10.1021/ic401385f

data_4335999
_publ_section_title
;
 Influence of Lattice Interactions on the Jahn-Teller Distortion of the
 [Cu(H2O)6]2+ Ion: Dependence of the Crystal Structure of
 K2xRb2-2x[Cu(H2O)6](SeO4)2 upon the K/Rb Ratio
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10481
_journal_page_last               10499
_journal_paper_doi               10.1021/ic401385f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'Cu H12 K0.78 O14 Rb1.22 Se2 '
_chemical_formula_sum            'Cu H12 K0.78 O14 Rb1.22 Se2'
_chemical_formula_weight         592.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.356(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.3089(3)
_cell_length_b                   12.3982(4)
_cell_length_c                   6.30870(10)
_cell_measurement_reflns_used    9017
_cell_measurement_temperature    170
_cell_measurement_theta_max      41.1
_cell_measurement_theta_min      1.6
_cell_volume                     705.37(3)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'KappaCCD Server Control'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_publication_material  'teXsan for Windows v. 1.06 MSC'
_computing_structure_refinement  'teXsan for Windows v. 1.06 MSC'
_computing_structure_solution
;
SIR92 (Altomare, et. al. 1994)
;
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       'Nonius CCD camera'
_diffrn_measurement_method       '\f scans \w scans \k offsets'
_diffrn_radiation_detector       'Nonius Kappa CCD'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed x-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.02747
_diffrn_reflns_av_sigmaI/netI    0.059
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9017
_diffrn_reflns_theta_full        41.15
_diffrn_reflns_theta_max         41.15
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.18
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Denzo-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    2.789
_exptl_crystal_description       sphere
_exptl_crystal_F_000             561.9
_exptl_crystal_size_rad          0.30
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.85
_refine_ls_extinction_coef       0.00000109(3)
_refine_ls_extinction_expression 'equ(3) Acta Cryst.(1968) A24, p213.'
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_all   1.364
_refine_ls_goodness_of_fit_ref   1.360
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2749
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo)]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0210
_refine_ls_wR_factor_ref         0.0210
_reflns_number_gt                2749
_reflns_number_total             4612
_reflns_threshold_expression     I>5.00\s(I)
_cod_data_source_file            ic401385f_si_003_41.cif
_cod_data_source_block           '_Template_texray.inf40'
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'Cu H12 K0.78 O14 Rb1.22 Se2 '
_cod_database_code               4335999