Hygroscopic La[B5O8(OH)]NO3·2H2O: Insight into the evolution of borate fundamental building blocks
Zhao, Biao-Chun; Sun, Wei; Ren, Wei-Jian; Huang, Ya-Xi; Li, Zucheng; Pan, Yuanming; Mi, Jin-Xiao; Journal of Solid State Chemistry 206 (2013) 91–98; doi:10.1016/j.jssc.2013.07.032

data_1562526
_publ_section_title
;
 Hygroscopic La[B5O8(OH)]NO3&#x00B7;2H2O: Insight into the evolution of
 borate fundamental building blocks
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              91
_journal_page_last               98
_journal_paper_doi               10.1016/j.jssc.2013.07.032
_journal_volume                  206
_journal_year                    2013
_chemical_formula_sum            'B5 H5 La N O14'
_chemical_formula_weight         436.01
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   undef
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.440(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.5396(12)
_cell_length_b                   15.550(3)
_cell_length_c                   10.6719(19)
_cell_measurement_reflns_used    6220
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.31
_cell_volume                     1085.2(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'DIAMOND (Brandenburg, 2011) and ATOMS (Dowty, 2004)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean .
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.908
_diffrn_measurement_device_type  'Bruker Diffraction CCD area-detector'
_diffrn_measurement_method
'1265 images,\f=0, 90, 180 degree, and \D\w=0.3 degree, \c= 54.74 degree'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6220
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.022
_exptl_absorpt_correction_T_max  0.8557
_exptl_absorpt_correction_T_min  0.3783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SMART (Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.669
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.355
_refine_diff_density_min         -2.718
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0493
_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^)+(0.1000P)^2^+25.4944P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.1725
_reflns_number_gt                2459
_reflns_number_total             2465
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-206-91.cif
_cod_data_source_block           mic
_cod_original_sg_symbol_Hall     '-P 2yn '
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               1562526