Towards hydrogen-rich ionic (NH4)(BH3NH2BH2NH2BH3) and related molecular NH3BH2NH2BH2NH2BH3
Owarzany, Rafał; Jaroń, Tomasz; Kazimierczuk, Krzysztof; Malinowski, Przemysław J.; Grochala, Wojciech; Fijalkowski, Karol J.; Dalton Transactions  (2023) –; doi:10.1039/D2DT03674F

data_7712201
_publ_section_title
;
 Towards hydrogen-rich ionic (NH4)(BH3NH2BH2NH2BH3) and related molecular
 NH3BH2NH2BH2NH2BH3
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT03674F
_journal_year                    2023
_chemical_formula_moiety         '3(B3 H14 N3), B3 H12 N2, H4 N'
_chemical_formula_sum            'B12 H58 N12'
_chemical_formula_weight         356.30
_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'
_cell_angle_alpha                90
_cell_angle_beta                 125.86(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.391(10)
_cell_length_b                   13.195(8)
_cell_length_c                   17.822(12)
_cell_measurement_temperature    295
_cell_volume                     2552(3)
_diffrn_ambient_temperature      295
_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     1.5418
_exptl_absorpt_coefficient_mu    0.409
_exptl_crystal_density_diffrn    0.927
_exptl_crystal_F_000             808
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.016
_pd_meas_2theta_range_max        80.000
_pd_meas_2theta_range_min        6.000
_pd_meas_number_of_points        4522
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.016
_pd_proc_2theta_range_max        80
_pd_proc_2theta_range_min        7.015
_pd_proc_ls_background_function
'Manual background combined with 36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.012962
_pd_proc_ls_prof_wR_expected     0.007665
_pd_proc_ls_prof_wR_factor       0.018205
_pd_spec_mounting                'quartz capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_diff_density_max         0.09
_refine_diff_density_min         -0.20
_refine_ls_goodness_of_fit_all   2.3754
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     124
_refine_ls_number_restraints     65
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0657
_refine_ls_wR_factor_gt          0.0657
_cod_data_source_file            d2dt03674f2.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712201