Rare earth separations by selective borate crystallization
Xuemiao Yin; Yaxing Wang; Xiaojing Bai; Yumin Wang; Lanhua Chen; Chengliang Xiao; Juan Diwu; Shiyu Du; Zhifang Chai; Thomas E. Albrecht-Schmitt; Shuao Wang; Nature Communications 8 (2017) 14438–; doi:10.1038/ncomms14438

data_1547889
_publ_section_title
;
 Rare earth separations by selective borate crystallization
;
_journal_name_full               'Nature Communications'
_journal_page_first              14438
_journal_paper_doi               10.1038/ncomms14438
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'B12 Cl2 O29 Nd2'
_chemical_formula_sum            'B12 Cl2 Nd2 O29'
_chemical_formula_weight         953.10
_chemical_name_common            'Neodymium  borate chloride'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90.281(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1867(4)
_cell_length_b                   14.5421(7)
_cell_length_c                   9.8317(5)
_cell_measurement_reflns_used    2699
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.548
_cell_measurement_theta_min      2.501
_cell_volume                     1170.47(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'BRUKER aperx II'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            18638
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.548
_diffrn_reflns_theta_min         2.501
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.746
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            'light purple'
_exptl_crystal_density_diffrn    2.704
_exptl_crystal_description       Needle
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.022
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2699
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0201P)^2^+8.8232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2417
_reflns_number_total             2699
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ncomms14438-2.cif
_cod_data_source_block           NdBOCl-2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_database_code               1547889
_shelxl_version_number           2014-3
_shelx_res_checksum              33010