Explorations of New Second-Order Nonlinear Optical Materials in the Ternary Rubidium Iodate System: Noncentrosymmetric β-RbIO3(HIO3)2 and Centrosymmetric Rb3(IO3)3(I2O5)(HIO3)4(H2O).
Xu, Xiang; Yang, Bing-Ping; Huang, Chao; Mao, Jiang-Gao; Inorganic chemistry 53 (2014) 1756–1763; doi:10.1021/ic4028942

data_4337411
_publ_section_title
;
 Explorations of New Second-Order Nonlinear Optical Materials in the
 Ternary Rubidium Iodate System: Noncentrosymmetric \b-RbIO3(HIO3)2 and
 Centrosymmetric Rb3(IO3)3(I2O5)(HIO3)4(H2O).
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1756
_journal_page_last               1763
_journal_paper_doi               10.1021/ic4028942
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'H6 I9 O27 Rb3'
_chemical_formula_weight         1836.56
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.053(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.5195(3)
_cell_length_b                   25.5012(7)
_cell_length_c                   13.3874(7)
_cell_measurement_reflns_used    8146
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3124
_cell_measurement_theta_min      2.2776
_cell_volume                     2714.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3503
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0538
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13217
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    15.731
_exptl_absorpt_correction_T_max  0.755
_exptl_absorpt_correction_T_min  0.126
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.470
_refine_diff_density_min         -1.743
_refine_diff_density_rms         0.311
_refine_ls_extinction_coef       0.00199(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5542
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0324
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                4898
_reflns_number_total             5542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4028942_si_002.cif
_cod_data_source_block           Rb3H6I9O27
_cod_original_cell_volume        2714.36(19)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4337411