Monoclinic SmAl~3~(BO~3~)~4~: synthesis, structural and spectroscopic properties
Oreshonkov, A. S.; Shestakov, N. P.; Molokeev, M. S.; Aleksandrovsky, A. S.; Gudim, I. A.; Temerov, V. L.; Adichtchev, S. V.; Pugachev, A. M.; Nemtsev, I. V.; Pogoreltsev, E. I.; Denisenko, Y. G.; Acta Crystallographica Section B 76 (2020) –; doi:10.1107/S2052520620008781

data_2108646
_publ_section_title
;
 Monoclinic SmAl~3~(BO~3~)~4~: synthesis, structural and spectroscopic
 properties
;
_journal_coeditor_code           um5043sup1
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052520620008781
_journal_volume                  76
_journal_year                    2020
_chemical_formula_sum            'Al3 B4 O12 Sm'
_chemical_formula_weight         466.54
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 103.2240(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2386(3)
_cell_length_b                   9.3412(3)
_cell_length_c                   11.1013(4)
_cell_measurement_reflns_used    7882
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      38.965
_cell_measurement_theta_min      3.622
_cell_volume                     730.73(5)
_computing_cell_refinement       'APEX2 (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2009)'
_computing_structure_refinement  'SHELXL2014 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXS2014 (Sheldrick, 2015a)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  '`SMART APEX''
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7882
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         38.965
_diffrn_reflns_theta_min         3.622
_exptl_absorpt_coefficient_mu    8.486
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.5782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    4.241
_exptl_crystal_description       block
_exptl_crystal_F_000             868
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         4.516
_refine_diff_density_min         -3.057
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.170(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL2014 (Sheldrick, 2015b)'
_refine_ls_goodness_of_fit_ref   1.202
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         2025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.202
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0126P)^2^+8.0294P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0631
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2018
_reflns_number_total             2025
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            um5043sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2108646
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              82611
_shelx_hkl_checksum              81406
_cod_database_fobs_code 2108646