Two new derivatives of scandium borohydride, MSc(BH<sub>4</sub>)<sub>4</sub>, M = Rb, Cs, prepared via a one-pot solvent-mediated method.
Starobrat, Agnieszka; Jaroń, Tomasz; Grochala, Wojciech; Dalton transactions (Cambridge, England : 2003) 48 (2019) 11829–11837; doi:10.1039/c9dt01967g

data_7700434
_publ_section_title
;
 Two new derivatives of scandium borohydride,
 MSc(BH<sub>4</sub>)<sub>4</sub>, M = Rb, Cs, prepared via a one-pot
 solvent-mediated method.
;
_journal_issue                   31
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11829
_journal_page_last               11837
_journal_paper_doi               10.1039/c9dt01967g
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'B4 Cs H16 Sc'
_chemical_formula_weight         237.2
_chemical_name_common            CsSc(BH4)4
_chemical_name_systematic        'Cesium scandium borohydride'
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_update_record
;
2019-06-26 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 126.351(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.587(2)
_cell_length_b                   10.727(3)
_cell_length_c                   12.228(3)
_cell_measurement_temperature    293
_cell_volume                     1012.8(4)
_diffrn_ambient_temperature      293
_diffrn_detector                 one-dimensional
_diffrn_detector_type            LYNXEYE
_diffrn_measurement_device_type  'Bruker D8 Discover'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_exptl_absorpt_coefficient_mu    33.047
_exptl_crystal_density_diffrn    1.5558
_exptl_crystal_F_000             448
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015
_pd_meas_2theta_range_max        89.999
_pd_meas_2theta_range_min        6.000
_pd_meas_number_of_points        5475
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.015
_pd_proc_2theta_range_max        89.999
_pd_proc_2theta_range_min        6
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0080
_pd_proc_ls_prof_wR_expected     0.2415
_pd_proc_ls_prof_wR_factor       0.0117
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.05
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_constraints    1
_refine_ls_number_parameters     102
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.1090
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0204
_refine_ls_shift/su_mean         0.0015
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0781
_refine_ls_wR_factor_gt          0.0491
_cod_data_source_file            c9dt01967g2.cif
_cod_data_source_block           I_CCDC3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7700431--7700434.cif.
;
_cod_original_cell_volume        1012.8(5)
_cod_original_formula_sum        'B4 Cs1 H16 Sc1'
_cod_database_code               7700434