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_4337410
_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            'H2 I3 O9 Rb'
_chemical_formula_weight         612.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.881(4)
_cell_angle_beta                 84.744(4)
_cell_angle_gamma                82.716(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4936(4)
_cell_length_b                   7.5769(3)
_cell_length_c                   8.2308(4)
_cell_measurement_reflns_used    5319
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2139
_cell_measurement_theta_min      2.7609
_cell_volume                     452.21(4)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       CCD
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0522
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7524
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    15.738
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60751
_exptl_absorpt_correction_type   multi-scan
_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)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.461
_refine_diff_density_min         -1.301
_refine_diff_density_rms         0.221
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.059(14)
_refine_ls_extinction_coef       0.0383(5)
_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   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         4405
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0269
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0543
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                4154
_reflns_number_total             4405
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic4028942_si_002.cif
_cod_data_source_block           RbH2I3O9
_cod_original_sg_symbol_H-M      P1
_cod_database_code               4337410