PbPt(IO3)6(H2O): A New Polar Material with Two Types of Stereoactive Lone-Pairs and a Very Large SHG Response
Chuan-Fu Sun; Chun-Li Hu; Jiang-Gao Mao; Chem.Commun. 48 (2012) 4220–; doi:10.1039/c2cc30326d

data_7107593
_publ_section_title
;
 PbPt(IO3)6(H2O): A New Polar Material with Two Types of Stereoactive
 Lone-Pairs and a Very Large SHG Response
;
_journal_name_full               Chem.Commun.
_journal_page_first              4220
_journal_paper_doi               10.1039/c2cc30326d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'H2 I6 O19 Pb Pt'
_chemical_formula_weight         1469.70
_chemical_name_systematic
;
?
;
_space_group_IT_number           146
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   11.3072(6)
_cell_length_b                   11.3072(6)
_cell_length_c                   11.2423(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1244.79(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  Mercury2
_diffrn_measurement_method       CCD_Profile_fitting
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3231
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        <1.0%
_exptl_absorpt_coefficient_mu    29.812
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    5.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Brick
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         2.178
_refine_diff_density_min         -1.277
_refine_diff_density_rms         0.204
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.277(6)
_refine_ls_extinction_coef       0.00231(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   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         1218
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0163
_refine_ls_R_factor_gt           0.0162
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0350
_refine_ls_wR_factor_ref         0.0350
_reflns_number_gt                1201
_reflns_number_total             1218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30326d.txt
_cod_data_source_block           s
_cod_original_sg_symbol_H-M      R3
_cod_database_code               7107593