Pb7O(OH)3(CO3)3(BO3): First Mixed Borate and Carbonate Nonlinear Optical Material Exhibiting Large Second-Harmonic Generation Response.
Abudoureheman, Maierhaba; Wang, Li; Zhang, Xianming; Yu, Hongwei; Yang, Zhihua; Lei, Chen; Han, Jian; Pan, Shilie; Inorganic chemistry 54 (2015) 4138–4142; doi:10.1021/acs.inorgchem.5b00401

data_4343168
_publ_section_title
;
 Pb7O(OH)3(CO3)3(BO3): First Mixed Borate and Carbonate Nonlinear Optical
 Material Exhibiting Large Second-Harmonic Generation Response.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4138
_journal_page_last               4142
_journal_paper_doi               10.1021/acs.inorgchem.5b00401
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C3 H3 B O16 Pb7'
_chemical_formula_weight         1756.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           186
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_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            2
_cell_length_a                   10.519(16)
_cell_length_b                   10.519
_cell_length_c                   8.900(13)
_cell_measurement_temperature    298(2)
_cell_volume                     852.8(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0410
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4865
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    68.919
_exptl_absorpt_correction_T_max  0.1300
_exptl_absorpt_correction_T_min  0.0726
_exptl_crystal_density_diffrn    6.839
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         6.650
_refine_diff_density_min         -1.860
_refine_diff_density_rms         0.477
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.40(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         592
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0654P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                549
_reflns_number_total             592
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00401_si_002.cif
_cod_data_source_block           sad
_cod_database_code               4343168