Synthesis, characterization and crystal structure of a new mixed alkali and alkaline-earth metal borate Rb9Ba24(BO3)19
Niu, Xiaowen; Wang, Li; New Journal of Chemistry 44 (2020) 3882–3887; doi:10.1039/C9NJ06320J

data_7059319
_publ_section_title
;
 Synthesis, characterization and crystal structure of a new mixed alkali
 and alkaline-earth metal borate Rb9Ba24(BO3)19
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              3882
_journal_page_last               3887
_journal_paper_doi               10.1039/C9NJ06320J
_journal_volume                  44
_journal_year                    2020
_chemical_formula_sum            'B19 Ba24 O57 Rb9'
_chemical_formula_weight         5182.78
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-11-15 deposited with the CCDC.	2020-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   16.977(3)
_cell_length_b                   16.977(3)
_cell_length_c                   7.282(2)
_cell_measurement_reflns_used    2186
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.40
_cell_volume                     1817.6(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            11359
_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         27.461
_diffrn_reflns_theta_min         2.399
_exptl_absorpt_coefficient_mu    18.841
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    4.735
_exptl_crystal_density_meas      4.735
_exptl_crystal_description       block
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.125
_refine_diff_density_max         1.653
_refine_diff_density_min         -2.454
_refine_diff_density_rms         0.257
_refine_ls_extinction_coef       0.00272(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     106
_refine_ls_number_reflns         1531
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0270
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; 
 w=1/[\s^2^(Fo^2^)+(0.0251P)^2^+12.3313P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1309
_reflns_number_total             1531
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj06320j2.cif
_cod_data_source_block           rrr
_cod_depositor_comments
;Adding full bibliography for 7059319.cif.

 Adding full bibliography for 7059319.cif.
;
_cod_original_cell_volume        1817.7(8)
_cod_database_code               7059319
_shelxl_version_number           2013-2
_shelx_res_checksum              84075