A Nitrate Nonlinear Optical Crystal Pb16(OH)16(NO3)16 with a Large Second-Harmonic Generation Response.
Chang, Lixian; Wang, Li; Su, Xin; Pan, Shilie; Hailili, Reshalaiti; Yu, Hongwei; Yang, Zhihua; Inorganic chemistry 53 (2014) 3320–; doi:10.1021/ic402404a

data_4338034
_publ_section_title
;
 A Nitrate Nonlinear Optical Crystal Pb16(OH)16(NO3)16 with a Large
 Second-Harmonic Generation Response.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3320
_journal_paper_doi               10.1021/ic402404a
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'H16 N16 O64 Pb16'
_chemical_formula_weight         4579.33
_space_group_IT_number           9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 133.54
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.4814(12)
_cell_length_b                   17.1832(8)
_cell_length_c                   18.1746(9)
_cell_measurement_temperature    120(2)
_cell_volume                     5768.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0766
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21767
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    46.652
_exptl_absorpt_correction_T_max  0.4555
_exptl_absorpt_correction_T_min  0.1662
_exptl_crystal_density_diffrn    5.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7808
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.488
_refine_diff_density_min         -3.853
_refine_diff_density_rms         0.566
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.49(2)
_refine_ls_extinction_coef       0.000053(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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     693
_refine_ls_number_reflns         9192
_refine_ls_number_restraints     500
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+596.6030P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                8176
_reflns_number_total             9192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402404a_si_002.cif
_cod_data_source_block           3
_cod_depositor_comments          'Adding full bibliography for 4338034.cif.'
_cod_original_cell_volume        5768.7(5)
_cod_database_code               4338034