#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:56:43 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179085 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/47/4304781.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4304781
loop_
_publ_author_name
'Grigorii L. Soloveichik'
'Jae-Hyuk Her'
'Peter W. Stephens'
'Yan Gao'
'Job Rijssenbeek'
'Matthew Andrus'
'Ji-Cheng Zhao'
_publ_contact_author_address
; 
GE Global Research
One Research Circle
Niskayuna
NY 12309
USA
;
_publ_contact_author_email       Soloveichik@crd.ge.com
_publ_contact_author_name        'Grigorii Soloveichik'
_publ_section_title
;
Ammine Magnesium Borohydride Complex as a New Material for Hydrogen
Storage: Structure and Properties of Mg(BH4)2.2NH3
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4290
_journal_page_last               4298
_journal_paper_doi               10.1021/ic7023633
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'Mg B2 N2 H14'
_chemical_formula_structural     'Mg (B H4)2 (N H3)2'
_chemical_formula_sum            'B2 H14 Mg N2'
_chemical_formula_weight         88.05
_chemical_name_systematic
;
Magnesium borohydride ammonia
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P c a b'
_symmetry_space_group_name_Hall  '-P 2bc 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.4872(4)
_cell_length_b                   9.4132(2)
_cell_length_c                   8.7304(2)
_cell_measurement_temperature    293
_cell_volume                     1437.12(6)
_computing_cell_refinement       TOPAS-Academic
_computing_data_collection       SPEC
_computing_data_reduction        TOPAS-Academic
_computing_structure_refinement  TOPAS-Academic
_computing_structure_solution    EXPO
_diffrn_ambient_temperature      293
_diffrn_detector                 'NaI scintillation counter'
_diffrn_measurement_device_type  'Huber diffractometer'
_diffrn_radiation_monochromator  'Si(111) channel cut'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.700319
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    1.0431
_exptl_absorpt_correction_type   none
_pd_block_diffractogram_id       MgB2H8N2H6-profile
_pd_char_colour                  white
_pd_instr_location
;
X16C, National Synchrotron Light Source, Brookhaven National Laboratory
;
_pd_meas_2theta_range_inc        .005
_pd_meas_2theta_range_max        42.000
_pd_meas_2theta_range_min        2.000
_pd_meas_number_of_points        8001
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        42.000
_pd_proc_2theta_range_min        2.0
_pd_proc_info_excluded_regions   none
_pd_proc_ls_background_function
;
Chebyshev polynomial with 34 coefficients
;
_pd_proc_ls_pref_orient_corr
;
none
;
_pd_proc_ls_profile_function
;
Simple_Axial_model function with Rp=9999,Rs=330 in TOPAS-Academic
;
_pd_proc_ls_prof_R_factor        0.039
_pd_proc_ls_prof_wR_expected     0.039
_pd_proc_ls_prof_wR_factor       0.049
_pd_proc_wavelength              0.700319
_pd_spec_mounting
;
capillary
;
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.254
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     80
_refine_ls_R_I_factor            0.019
_refine_ls_shift/su_max          <0.001
_refine_ls_weighting_details     1/(sigma*sigma)
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            ic7023633-file003.cif
_cod_data_source_block           MgB2H8N2H6
_cod_original_cell_volume        1437.1(1)
_cod_database_code               4304781
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y+1/2, z+1/2'
3 '-x+1/2, y+1/2, -z'
4 'x+1/2, -y, -z+1/2'
5 '-x, -y, -z'
6 'x, y+1/2, -z+1/2'
7 'x+1/2, -y+1/2, z'
8 '-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
Mg1 Mg 8 0.62298(17) 0.15583(20) 0.46634(17) 1 3.71(7)
N2 N 8 0.52544(54) 0.29429(85) 0.47670(76) 1 5.1(1)
H2a H 8 0.5282(38) 0.3531(68) 0.5719(71) 1 5.1(1)
H2b H 8 0.5252(33) 0.3580(86) 0.3850(63) 1 5.1(1)
H2c H 8 0.4776(44) 0.2362(67) 0.4780(76) 1 5.1(1)
N3 N 8 0.70955(47) 0.28597(78) 0.53200(86) 1 5.1(1)
H3a H 8 0.6961(35) 0.3324(66) 0.6314(69) 1 5.1(1)
H3b H 8 0.7574(52) 0.2291(60) 0.5449(75) 1 5.1(1)
H3c H 8 0.7178(34) 0.3605(80) 0.4520(68) 1 5.1(1)
B4 B 8 0.63702(63) 0.0861(10) 0.2121(11) 1 3.7(2)
H4a H 8 0.6340(43) 0.2126(56) 0.2281(18) 1 3.7(2)
H4b H 8 0.6534(29) 0.0588(63) 0.0819(54) 1 3.7(2)
H4c H 8 0.5760(31) 0.0350(59) 0.2421(63) 1 3.7(2)
H4d H 8 0.6847(33) 0.0380(21) 0.2963(22) 1 3.7(2)
B5 B 8 0.60569(58) -0.02974(84) 0.6607(11) 1 3.7(2)
H5a H 8 0.6692(30) -0.0167(19) 0.6106(53) 1 3.7(2)
H5b H 8 0.5982(29) 0.0453(53) 0.7708(63) 1 3.7(2)
H5c H 8 0.5953(27) -0.1512(58) 0.6969(56) 1 3.7(2)
H5d H 8 0.56009(94) 0.0037(22) 0.5645(25) 1 3.7(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
_atom_type_scat_length_neutron
? ? ? ? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B4 H4a Mg1 82.6(13) 1_555 1_555 1_555 no
B4 H4d Mg1 83.05(78) 1_555 1_555 1_555 no
B5 H5d Mg1 97.0(11) 1_555 1_555 1_555 no
H4a B4 H4b 109.47 1_555 1_555 1_555 no
H4a B4 H4c 109.47 1_555 1_555 1_555 no
H4a B4 H4d 109.48 1_555 1_555 1_555 no
H4a B4 Mg1 66.7(14) 1_555 1_555 1_555 no
H4b B4 H4c 109.47 1_555 1_555 1_555 no
H4b B4 H4d 109.47 1_555 1_555 1_555 no
H4b B4 Mg1 171.4(16) 1_555 1_555 1_555 no
H4c B4 H4d 109.47 1_555 1_555 1_555 no
H4c B4 Mg1 79.1(16) 1_555 1_555 1_555 no
H4d B4 Mg1 66.2(15) 1_555 1_555 1_555 no
H5a B5 H5b 109.47 1_555 1_555 1_555 no
H5a B5 H5c 109.47 1_555 1_555 1_555 no
H5a B5 H5d 109.48 1_555 1_555 1_555 no
H5a B5 Mg1 64.0(11) 1_555 1_555 1_555 no
H5b B5 H5c 109.47 1_555 1_555 1_555 no
H5b B5 H5d 109.47 1_555 1_555 1_555 no
H5b B5 Mg1 98.54(77) 1_555 1_555 1_555 no
H5c B5 H5d 109.47 1_555 1_555 1_555 no
H5c B5 Mg1 151.50(71) 1_555 1_555 1_555 no
H5d B5 Mg1 53.93(97) 1_555 1_555 1_555 no
H2a N2 H2c 109.48 1_555 1_555 1_555 no
H2a N2 H2b 109.47 1_555 1_555 1_555 no
H2a N2 Mg1 109.47 1_555 1_555 1_555 no
H2c N2 H2b 109.47 1_555 1_555 1_555 no
H2c N2 Mg1 109.47 1_555 1_555 1_555 no
H2b N2 Mg1 109.47 1_555 1_555 1_555 no
H3a N3 H3b 109.47 1_555 1_555 1_555 no
H3a N3 H3c 109.47 1_555 1_555 1_555 no
H3a N3 Mg1 109.47 1_555 1_555 1_555 no
H3b N3 H3c 109.47 1_555 1_555 1_555 no
H3b N3 Mg1 109.48 1_555 1_555 1_555 no
H3c N3 Mg1 109.47 1_555 1_555 1_555 no
H5d Mg1 N3 136.18(36) 1_555 1_555 1_555 no
H5d Mg1 H4d 101.73(56) 1_555 1_555 1_555 no
H5d Mg1 N2 88.84(44) 1_555 1_555 1_555 no
H5d Mg1 H4a 129.83(40) 1_555 1_555 1_555 no
H5d Mg1 B4 105.36(51) 1_555 1_555 1_555 no
H5d Mg1 B5 29.03(19) 1_555 1_555 1_555 no
N3 Mg1 H4d 97.60(70) 1_555 1_555 1_555 no
N3 Mg1 N2 102.36(14) 1_555 1_555 1_555 no
N3 Mg1 H4a 93.21(76) 1_555 1_555 1_555 no
N3 Mg1 B4 111.15(19) 1_555 1_555 1_555 no
N3 Mg1 B5 109.04(18) 1_555 1_555 1_555 no
H4d Mg1 N2 137.94(25) 1_555 1_555 1_555 no
H4d Mg1 H4a 54.21(50) 1_555 1_555 1_555 no
H4d Mg1 B4 30.78(20) 1_555 1_555 1_555 no
H4d Mg1 B5 99.94(69) 1_555 1_555 1_555 no
N2 Mg1 H4a 87.79(76) 1_555 1_555 1_555 no
N2 Mg1 B4 107.16(17) 1_555 1_555 1_555 no
N2 Mg1 B5 107.75(19) 1_555 1_555 1_555 no
H4a Mg1 B4 30.74(19) 1_555 1_555 1_555 no
H4a Mg1 B5 148.70(27) 1_555 1_555 1_555 no
B4 Mg1 B5 118.14(14) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
H2a N2 1.000 1_555 1_555 no
H2b N2 1.000 1_555 1_555 no
H2c N2 1.000 1_555 1_555 no
H3a N3 1.000 1_555 1_555 no
H3b N3 1.000 1_555 1_555 no
H3c N3 1.000 1_555 1_555 no
H4a B4 1.200 1_555 1_555 no
H4a Mg1 2.156(29) 1_555 1_555 no
H4b B4 1.200 1_555 1_555 no
H4c B4 1.200 1_555 1_555 no
H4d B4 1.200 1_555 1_555 no
H4d Mg1 2.145(31) 1_555 1_555 no
H5a B5 1.200 1_555 1_555 no
H5b B5 1.200 1_555 1_555 no
H5c B5 1.200 1_555 1_555 no
H5d B5 1.200 1_555 1_555 no
H5d Mg1 1.999(20) 1_555 1_555 no
B4 H4a 1.200 1_555 1_555 no
B4 H4b 1.200 1_555 1_555 no
B4 H4c 1.200 1_555 1_555 no
B4 H4d 1.200 1_555 1_555 no
B4 Mg1 2.328(3) 1_555 1_555 no
B5 H5a 1.200 1_555 1_555 no
B5 H5b 1.200 1_555 1_555 no
B5 H5c 1.200 1_555 1_555 no
B5 H5d 1.200 1_555 1_555 no
B5 Mg1 2.454(4) 1_555 1_555 no
N2 H2a 1.000 1_555 1_555 no
N2 H2c 1.000 1_555 1_555 no
N2 H2b 1.000 1_555 1_555 no
N2 Mg1 2.149(5) 1_555 1_555 no
N3 H3a 1.000 1_555 1_555 no
N3 H3b 1.000 1_555 1_555 no
N3 H3c 1.000 1_555 1_555 no
N3 Mg1 2.030(5) 1_555 1_555 no
