Na8Lu2(CO3)6F2and Na3Lu(CO3)2F2: Rare Earth Fluoride Carbonates as Deep-UV Nonlinear Optical Materials
Luo, Min; Ye, Ning; Zou, Guohong; Lin, Chensheng; Cheng, Wendan; Chemistry of Materials 25 (2013) 3147–; doi:10.1021/cm4023369

data_4001794
_publ_section_title
;
 Na8Lu2(CO3)6F2and Na3Lu(CO3)2F2: Rare Earth Fluoride Carbonates as
 Deep-UV Nonlinear Optical Materials
;
_journal_issue                   15
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3147
_journal_paper_doi               10.1021/cm4023369
_journal_volume                  25
_journal_year                    2013
_chemical_formula_sum            'C2 F2 Lu Na3 O6'
_chemical_formula_weight         401.96
_chemical_name_systematic
; 
 ? 
;
_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                 111.924(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.073(6)
_cell_length_b                   29.77(2)
_cell_length_c                   6.909(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1350(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_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  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8923
_diffrn_reflns_theta_full        29.17
_diffrn_reflns_theta_max         29.17
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    14.861
_exptl_crystal_density_diffrn    3.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_refine_diff_density_max         1.908
_refine_diff_density_min         -1.407
_refine_diff_density_rms         0.315
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(9)
_refine_ls_extinction_coef       0.00032(7)
_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   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3158
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0355
_refine_ls_shift/su_max          1.181
_refine_ls_shift/su_mean         0.112
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+2.7699P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                2423
_reflns_number_total             3158
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm4023369_si_003.cif
_cod_data_source_block           1
_cod_original_cell_volume        1349(2)
_cod_database_code               4001794