Bi2(IO4)(IO3)3: A New Potential Infrared Nonlinear Optical Material Containing [IO4]3- Anion
Zhenbo Cao; Yinchao Yue; Jiyong Yao; Zheshuai Lin; Ran He; Zhanggui Hu; Inorganic Chemistry 50 (2011) 12818–12822; doi:10.1021/ic201991m

data_4327180
_publ_section_title
;
 Bi2(IO4)(IO3)3: A New Potential Infrared Nonlinear Optical Material
 Containing [IO4]3- Anion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12818
_journal_page_last               12822
_journal_paper_doi               10.1021/ic201991m
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         Bi2(IO4)(IO3)3
_chemical_formula_sum            'Bi2 I4 O13'
_chemical_formula_weight         1133.56
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.6831(11)
_cell_length_b                   12.394(3)
_cell_length_c                   16.849(3)
_cell_measurement_reflns_used    5006
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      3.29
_cell_volume                     1186.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  AFC10/Saturn724+
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12836
_diffrn_reflns_theta_full        30.99
_diffrn_reflns_theta_max         30.99
_diffrn_reflns_theta_min         2.92
_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Rigaku AFC10'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    40.089
_exptl_absorpt_correction_T_max  0.511
_exptl_absorpt_correction_T_min  0.252
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.344
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.828
_refine_diff_density_min         -2.275
_refine_diff_density_rms         0.342
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.567
_refine_ls_matrix_type           full
_refine_ls_number_parameters     107
_refine_ls_number_reflns         3775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.567
_refine_ls_R_factor_all          0.0304
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0529
_refine_ls_wR_factor_ref         0.0546
_reflns_number_gt                3320
_reflns_number_total             3775
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201991m_si_001.cif
_cod_data_source_block           b
_cod_database_code               4327180