Mixed Alkali Neodymium Orthoborates: K9 Li3 Nd3 (BO3 )7 and A 2 LiNd(BO3 )2 (A = Rb, Cs)
Chen, Pengyun; Xia, Mingjun; Li, Rukang; Zeitschrift für anorganische und allgemeine Chemie 642 (2016) 424–430; doi:10.1002/zaac.201500804

data_1559839
_publ_section_title
;
 Mixed Alkali Neodymium Orthoborates: K9 Li3 Nd3 (BO3 )7 and A 2 LiNd(BO3
 )2 (A = Rb, Cs)
;
_journal_issue                   5
_journal_name_full
'Zeitschrift f\"ur anorganische und allgemeine Chemie'
_journal_page_first              424
_journal_page_last               430
_journal_paper_doi               10.1002/zaac.201500804
_journal_volume                  642
_journal_year                    2016
_chemical_formula_sum            'B2 Li Nd O6 Rb2'
_chemical_formula_weight         439.74
_space_group_IT_number           57
_space_group_name_Hall           '-P 2c 2b'
_space_group_name_H-M_alt        'P b c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   .
_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                   7.113(2)
_cell_length_b                   9.691(3)
_cell_length_c                   10.135(3)
_cell_measurement_temperature    296(2)
_cell_volume                     698.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type
;
 Bruker APEX II Smart CCD
;
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4871
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    21.248
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.302
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    4.181
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             780.0
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.224
_refine_diff_density_min         -4.372
_refine_diff_density_rms         0.448
_refine_ls_extinction_coef       0.0051(8)
_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   1.222
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     66
_refine_ls_number_reflns         920
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.210
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0000P)^2^+46.3624P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                854
_reflns_number_total             920
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Rb2LiNdBO32.cif
_cod_data_source_block           zhn20150908_1_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_cell_volume        698.6(3)
_cod_original_sg_symbol_H-M      Pbcm
_cod_database_code               1559839