Synthesis, structures and thermal decomposition of ammine MxB12H12 complexes (M = Li, Na, Ca)
Hansen, Bjarne R. S.; Tumanov, Nikolay; Santoru, Antonio; Pistidda, Claudio; Bednarcik, Jozef; Klassen, Thomas; Dornheim, Martin; Filinchuk, Yaroslav; Jensen, Torben Rene R.; Dalton Trans.  (2017) –; doi:10.1039/C7DT01414G

data_7043162
_publ_section_title
;
 Synthesis, structures and thermal decomposition of ammine MxB12H12
 complexes (M = Li, Na, Ca)
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT01414G
_journal_year                    2017
_chemical_formula_moiety         'B12 H12 2-, 3(H3 N), Ca 2+'
_chemical_formula_sum            'B12 Ca H21 N3'
_chemical_formula_weight         233.00
_chemical_name_common
; 
Triammine Calcium Dodecahydro-closo-dodecaborate
;
_chemical_name_systematic
; 
Triammine Calcium Dodecahydro-closo-dodecaborate
;
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_IT_number           167
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_audit_block_doi                 10.5517/ccdc.csd.cc1lzn29
_audit_update_record
;
2017-05-18 deposited with the CCDC.
2017-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.00000
_cell_angle_gamma                120.00000
_cell_formula_units_Z            6
_cell_length_a                   11.86978(18)
_cell_length_b                   11.86978(18)
_cell_length_c                   16.7977(5)
_cell_measurement_temperature    498
_cell_volume                     2049.58(8)
_computing_structure_refinement  FULLPROF
_computing_structure_solution    FOX
_diffrn_ambient_temperature      498
_diffrn_detector                 'solid-state silicon microstrip detector'
_diffrn_detector_type            'Mythen II'
_diffrn_measurement_device_type  'Mythen II'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7750
_diffrn_source                   synchrotron
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_description       powder
_pd_char_colour                  colourless
_pd_instr_location
' X04SA beamline, Swiss Light Source (SLS), Villigen, Switzerland'
_pd_meas_2theta_range_inc        0.003603
_pd_meas_2theta_range_max        34.99920
_pd_meas_2theta_range_min        5.00040
_pd_meas_number_of_points        8329
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.003603
_pd_proc_2theta_range_max        34.9846
_pd_proc_2theta_range_min        4.9858
_pd_proc_ls_prof_R_factor        1.7760
_pd_proc_ls_prof_wR_expected     1.4606
_pd_proc_ls_prof_wR_factor       2.5307
_pd_proc_number_of_points        8329
_pd_proc_wavelength              0.775000
_pd_spec_mounting
; 
Thin-wall 0.5 mm glass capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              4
_pd_spec_size_equat              0.5
_pd_spec_size_thick              0.5
_refine_ls_goodness_of_fit_all   1.78
_refine_ls_number_parameters     15
_refine_ls_number_reflns         141
_refine_ls_number_restraints     9
_refine_ls_R_I_factor            9.0973
_refine_ls_shift/su_max          0.01
_cod_data_source_file            c7dt01414g2.cif
_cod_data_source_block           CaB12H12_3NH3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
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 
;
_cod_original_cell_volume        2049.58(7)
_cod_original_sg_symbol_H-M      'R -3 c'
_cod_database_code               7043162
_pd_proc_ls_prof_cr_factor       26.9211
_pd_proc_ls_prof_cwr_factor      22.0151
_pd_proc_ls_prof_cwr_expected    12.7062
_pd_proc_ls_prof_chi2            3.0020
_pd_proc_ls_prof_echi2           3.1040