Hydrothermal synthesis and characterization of the lutetium borate‒nitrate Lu2B2O5(NO3)2·2H2O
Ortner, Teresa S.; Wurst, Klaus; Hejny, Clivia; Huppertz, Hubert; Journal of Solid State Chemistry 233 (2016) 329–334; doi:10.1016/j.jssc.2015.11.005

data_1561643
_publ_section_title
;
 Hydrothermal synthesis and characterization of the lutetium
 borate--nitrate Lu2B2O5(NO3)2&#x00B7;2H2O
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              329
_journal_page_last               334
_journal_paper_doi               10.1016/j.jssc.2015.11.005
_journal_volume                  233
_journal_year                    2016
_chemical_formula_moiety         'B4 H8 Lu4 N4 O26'
_chemical_formula_sum            'B4 H8 Lu4 N4 O26'
_chemical_formula_weight         1223.22
_chemical_name_common            'Lutetiumdiborate-nitrate dihydrate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.825(2)
_cell_angle_beta                 101.748(2)
_cell_angle_gamma                110.018(2)
_cell_formula_units_Z            2
_cell_length_a                   7.8952(5)
_cell_length_b                   9.8862(6)
_cell_length_c                   14.6033(8)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      35.3
_cell_measurement_theta_min      2.7
_cell_volume                     1044.15(11)
_computing_cell_refinement       'Bruker SAINT-V 8.34A'
_computing_data_collection       'Bruker Apex II'
_computing_data_reduction        'Bruker SAINT-V 8.34A'
_computing_molecular_graphics
'DIAMOND Version 3.2i(Brandenburg & Putz, 2012)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXTL-2013/1
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.4
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'phi- and omega-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            52874
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.998
_diffrn_reflns_theta_min         2.202
_diffrn_source                   'Incoatec Microfocus'
_exptl_absorpt_coefficient_mu    18.878
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker DIFABS-2014/5'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.891
_exptl_crystal_description       plate
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         11.394
_refine_diff_density_min         -4.045
_refine_diff_density_rms         0.478
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         9176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^+15.2065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1086
_reflns_number_gt                7279
_reflns_number_total             9176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2016-233-329.cif
_cod_data_source_block           p
_cod_database_code               1561643