Understanding the role of flux, pressure and temperature on polymorphism in ThB2O5
Hao, Yucheng; Murphy, Gabriel L.; Kegler, Philip; Li, Yan; Kowalski, Piotr M.; Blouin, Simon; Zhang, Yang; Wang, Shuao; Robben, Lars; Gesing, Thorsten M.; Alekseev, Evgeny V.; Dalton Transactions  (2022) –; doi:10.1039/D2DT01049F

data_7711030
_publ_section_title
;
 Understanding the role of flux, pressure and temperature on polymorphism
 in ThB2O5
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01049F
_journal_year                    2022
_chemical_formula_sum            'B2 O5 Th'
_chemical_formula_weight         333.66
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-08-30 deposited with the CCDC.	2022-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.316(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.2535(2)
_cell_length_b                   6.8733(3)
_cell_length_c                   6.3242(3)
_cell_measurement_reflns_used    1207
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.5884
_cell_measurement_theta_min      3.3498
_cell_volume                     177.446(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.947
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2181
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.668
_diffrn_reflns_theta_min         3.357
_exptl_absorpt_coefficient_mu    41.901
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77457
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    6.245
_exptl_crystal_description       block
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.548
_refine_diff_density_min         -2.137
_refine_diff_density_rms         0.478
_refine_ls_extinction_coef       0.044(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         769
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0260
_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^)+(0.0069P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0546
_reflns_Friedel_coverage         0.000
_reflns_number_gt                700
_reflns_number_total             769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01049f2.cif
_cod_data_source_block           a-ThB2O5
_cod_original_cell_volume        177.445(15)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7711030
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              49139
_shelx_hkl_checksum              14308