data_global

_journal_coden_Cambridge         182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
'Chua, Yong Shen'
'Wu, Guotao'
'Xiong, Zhitao'
'Karkamkar, Abhijeet'
'Guo, Jianping'
'Jian, Mingxian'
'Wong Ming Wah, Richard'
'Autrey, S. Tom'
'Chen, Ping'

_publ_contact_author_name        'Chen, Ping'
_publ_contact_author_email       pchen@dicp.ac.cn

_publ_section_title              
;
Synthesis, Structure and Dehydrogenation
of Magnesium Amidoborane Monoammoniate
;

# Attachment '- magnesium amidoborane monoammoniate.cif'

#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# If this CIF has been generated directly or indirectly from an entry in the
# Cambridge Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting from
# the CCDC's data processing and validation procedures. Files generated from
# CSD entries are Copyright 2010 Cambridge Crystallographic Data Centre. They
# may be used in bona fide research applications only, and may not be copied or
# further disseminated in any form, whether machine-readable or not, except for
# the purposes of generating routine backup copies on your local computer
# system.
#
# Files arising from any other source may also contain material that is the
# copyright of third parties, including the originator, and you should check
# with the originator concerning the permitted uses of the information
# contained in this CIF.
#
# For further information on the CCDC and the free tools enCIFer and Mercury
# for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk
#
#######################################################################

data_281009
_database_code_depnum_ccdc_archive 'CCDC 778162'
#TrackingRef '- magnesium amidoborane monoammoniate.cif'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/a'
_symmetry_Int_Tables_number      14
_chemical_name_systematic        'Magnesium Amidoborane Monoammoniate Complex'
_chemical_formula_sum            'B2 H13 Mg N3'
_chemical_formula_weight         101.05
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a                   8.8815(6)
_cell_length_b                   8.9466(6)
_cell_length_c                   8.0701(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.0744(48)
_cell_angle_gamma                90.0000
_cell_volume                     639.62(7)
_cell_formula_units_z            4
_cell_measurement_temperature    298
_cell_measurement_theta_min      5
_cell_measurement_theta_max      60
loop_
_exptl_crystal_density_diffrn
1.049
loop_
_diffrn_ambient_temperature
298
_diffrn_radiation_wavelength     1.5406
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 Mg 0.2269(3) 0.4245(3) 0.2850(3) 1
N1 N 0.4709(6) 0.3934(6) 0.3145(6) 1
B1 B 0.5272(10) 0.2775(7) 0.1922(7) 1
H9 H 0.6678(10) 0.2795(13) 0.1939(12) 1
H10 H 0.4831(14) 0.3023(13) 0.0491(6) 1
H11 H 0.4843(15) 0.1520(5) 0.2287(14) 1
H12 H 0.5186(9) 0.4959(5) 0.2932(10) 1
H13 H 0.5110(8) 0.3645(10) 0.4330(5) 1
N2 N 0.1588(5) 0.6268(6) 0.3983(6) 1
B2 B 0.2517(9) 0.7625(6) 0.3444(8) 1
H4 H 0.3797(8) 0.7249(13) 0.3149(10) 1
H5 H 0.1905(14) 0.8193(8) 0.2198(9) 1
H6 H 0.2626(13) 0.8609(7) 0.4511(13) 1
H7 H 0.1848(8) 0.5987(8) 0.5205(7) 1
H8 H 0.0457(5) 0.6523(10) 0.3911(9) 1
N3 N 0.2206(6) 0.4983(6) 0.0231(6) 1
H1 H 0.1995(23) 0.4562(28) -0.0945(19) 1
H2 H 0.1346(16) 0.5724(28) 0.0390(30) 1
H3 H 0.3198(14) 0.5570(25) 0.0231(37) 1
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_ccdc_geom_bond_type
B1 N1 1.539(8) . S
B1 H9 1.25(1) . S
B1 H10 1.213(8) . S
B1 H11 1.228(9) . S
B2 N2 1.548(8) . S
B2 H4 1.23(1) . S
B2 H5 1.22(1) . S
B2 H6 1.23(1) . S
N1 H12 1.030(8) . S
N1 H13 1.029(7) . S
N2 H7 1.028(7) . S
N2 H8 1.028(7) . S
N3 H1 1.03(2) . S
N3 H2 1.03(2) . S
N3 H3 1.03(2) . S
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N2 Mg1 N3 99.6(2)
N2 B2 H4 111.1(6)
N2 B2 H6 112.4(7)
N2 B2 H5 110.1(6)
N1 Mg1 N2 111.8(2)
N1 B1 H11 110.0(7)
N1 B1 H9 110.7(7)
N1 Mg1 N3 95.7(2)
N1 B1 H10 112.9(7)
Mg1 N3 H1 140(1)
Mg1 N1 B1 112.4(4)
Mg1 N2 B2 111.8(4)
Mg1 N2 H7 98.8(5)
Mg1 N3 H2 92(1)
Mg1 N1 H12 106.6(5)
Mg1 N1 H13 114.1(5)
Mg1 N2 H8 118.0(5)
Mg1 N3 H3 101(1)
H9 B1 H11 109.7(8)
H9 B1 H10 105.2(8)
H7 N2 H8 105.1(7)
H5 B2 H6 106.7(8)
H4 B2 H6 107.7(8)
H4 B2 H5 108.6(8)
H2 N3 H3 108(2)
H12 N1 H13 105.0(7)
H10 B1 H11 108.1(8)
H1 N3 H2 105(2)
H1 N3 H3 107(2)
B2 N2 H8 110.4(6)
B2 N2 H7 111.9(6)
B1 N1 H12 109.7(6)
B1 N1 H13 108.6(6)

_refine_ls_R_factor_all          0.120
#END