Syntheses, Structure, and Luminescent Properties of Novel Hydrated Rare Earth Borates Ln2B6O10(OH)4.H2O (Ln= Pr, Nd, Sm, Eu, Gd, Dy, Ho, and Y)
Rihong Cong; Tao Yang; Zheming Wang; Junliang Sun; Fuhui Liao; Yingxia Wang; Jianhua Lin; Inorganic Chemistry 50 (2011) 1767–1774; doi:10.1021/ic102230r

data_4324514
_publ_contact_author_address
; 
College of Chemistry and Molecular Engineering
      Peaking University, Beijing 100871 
      China
;
_publ_contact_author_email       jhlin@pku.edu.cn
_publ_contact_author_fax         '86 10 6275 1708'
_publ_contact_author_name        'Dr J. H. Lin'
_publ_contact_author_phone       '86 10 6275 1715'
_publ_section_title
;
 Syntheses, Structure, and Luminescent Properties of Novel Hydrated Rare
 Earth Borates Ln2B6O10(OH)4.H2O (Ln= Pr, Nd, Sm, Eu, Gd, Dy, Ho, and Y)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1767
_journal_page_last               1774
_journal_paper_doi               10.1021/ic102230r
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         Nd2B6O10(OH)4.H2O
_chemical_formula_sum            'B6 H6 Nd2 O15'
_chemical_formula_weight         599.39
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2009-09-11 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.29(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.756(4)
_cell_length_b                   4.3671(9)
_cell_length_c                   12.192(2)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    10678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.45
_cell_volume                     1099.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       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  0.0692
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7840
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    9.431
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    3.620
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.087
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1267
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0569
_reflns_number_gt                1005
_reflns_number_total             1267
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102230r_si_002.cif
_cod_data_source_block           H6Nd2B6O15
_cod_original_cell_volume        1099.9(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4324514