Synthesis and characterization of K2Pr2O(BO3)2: structural, spectroscopic and thermogravimetric investigations of a novel potassium praseodymium oxoborate structure-type
Chen, Pengyun; Murshed, M. Mangir; Gesing, Thorsten M.; SN Applied Sciences 2 (2020) 747–; doi:10.1007/s42452-020-2553-2

data_1559830
_publ_section_title
;
 Synthesis and characterization of K2Pr2O(BO3)2: structural, spectroscopic
 and thermogravimetric investigations of a novel potassium praseodymium
 oxoborate structure-type
;
_journal_issue                   4
_journal_name_full               'SN Applied Sciences'
_journal_page_first              747
_journal_paper_doi               10.1007/s42452-020-2553-2
_journal_volume                  2
_journal_year                    2020
_chemical_formula_sum            'B2 K2 O7 Pr2'
_chemical_formula_weight         493.64
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   .
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 117.0720(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.3377(3)
_cell_length_b                   6.6047(2)
_cell_length_c                   10.7130(3)
_cell_measurement_reflns_used    9971
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      3.69
_cell_measurement_theta_min      45.85
_cell_volume                     714.32(4)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type
;
Bruker D8 VENTURE 
;
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            64146
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         46.021
_diffrn_reflns_theta_min         2.017
_exptl_absorpt_coefficient_mu    14.638
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    4.590
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.066
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   0.6169
_exptl_transmission_factor_min   0.3902
_refine_diff_density_max         2.384
_refine_diff_density_min         -2.451
_refine_diff_density_rms         0.450
_refine_ls_extinction_coef       0.00257(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         6130
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0318
_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^)+(0.0123P)^2^+1.4171P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0401
_refine_ls_wR_factor_ref         0.0438
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4789
_reflns_number_total             6130
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            K2Pr2OBO32-forcheckcif.cif
_cod_data_source_block           new2_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559830
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              27901
_shelx_hkl_checksum              37788