#------------------------------------------------------------------------------
#$Date: 2016-03-22 21:09:21 +0100 (mar 22 de mar de 2016) $
#$Revision: 179033 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/31/4123179.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_4123179
loop_
_publ_author_name
'Chen, Gang'
'Zakharov, Lev N.'
'Bowden, Mark E.'
'Karkamkar, Abhijeet J.'
'Whittemore, Sean M.'
'Garner, 3rd, Edward B'
'Mikulas, Tanya C.'
'Dixon, David A.'
'Autrey, Tom'
'Liu, Shih-Yuan'
_publ_section_title
;
 Bis-BN Cyclohexane: A Remarkably Kinetically Stable Chemical Hydrogen
 Storage Material.
;
_journal_issue                   1
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              134
_journal_page_last               137
_journal_paper_doi               10.1021/ja511766p
_journal_volume                  137
_journal_year                    2015
_chemical_formula_sum            'C4 H14 B4 N4'
_chemical_formula_weight         161.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.536(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5022(7)
_cell_length_b                   11.7006(11)
_cell_length_c                   10.0035(9)
_cell_measurement_reflns_used    4811
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.39
_cell_measurement_theta_min      3.23
_cell_volume                     878.07(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0206
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8087
_diffrn_reflns_theta_full        36.43
_diffrn_reflns_theta_max         36.43
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9899
_exptl_absorpt_correction_T_min  0.9771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     87
_refine_ls_number_reflns         2144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0546P)²+0.1886P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0920
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                1882
_reflns_number_total             2144
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja511766p_si_005.cif
_cod_data_source_block           liu202
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/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 2935 2014-11-11 08:27:57Z andrius 

 Adding full bibliography for 4123178--4123181.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4123179
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
N1 N -0.14674(5) 0.26180(4) 0.33773(4) 0.01058(9) Uani 1 1 d
N2 N 0.11850(6) 0.13533(4) 0.36158(4) 0.01156(9) Uani 1 1 d
C1 C 0.00624(6) 0.33409(4) 0.38729(5) 0.01173(10) Uani 1 1 d
C2 C 0.18249(7) 0.06338(4) 0.24727(5) 0.01433(10) Uani 1 1 d
B1 B 0.16913(7) 0.26457(5) 0.32305(5) 0.01132(10) Uani 1 1 d
B2 B -0.09498(7) 0.13217(5) 0.37573(5) 0.01193(10) Uani 1 1 d
H1A H 0.0069(13) 0.3305(8) 0.4866(10) 0.016(2) Uiso 1 1 d
H1B H 0.3121(13) 0.2860(9) 0.3521(10) 0.021(2) Uiso 1 1 d
H1C H -0.0116(12) 0.4137(8) 0.3616(9) 0.016(2) Uiso 1 1 d
H1N H -0.2505(14) 0.2836(9) 0.3793(10) 0.024(2) Uiso 1 1 d
H2A H 0.3130(13) 0.0672(9) 0.2452(9) 0.023(2) Uiso 1 1 d
H2B H -0.1325(14) 0.1059(9) 0.4794(10) 0.025(2) Uiso 1 1 d
H2C H 0.1489(14) -0.0149(10) 0.2586(9) 0.026(2) Uiso 1 1 d
H2N H 0.1694(13) 0.1156(9) 0.4385(10) 0.025(2) Uiso 1 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
N1 0.01161(17) 0.01029(17) 0.00984(16) -0.00136(12) 0.00041(12) 0.00088(12)
N2 0.01479(17) 0.01055(18) 0.00934(16) 0.00165(12) 0.00062(12) 0.00277(12)
C1 0.01516(19) 0.00993(19) 0.01005(18) -0.00170(14) -0.00208(14) 0.00000(14)
C2 0.0182(2) 0.0109(2) 0.0139(2) 0.00056(15) 0.00374(16) 0.00458(15)
B1 0.0124(2) 0.0113(2) 0.0103(2) 0.00060(15) -0.00158(15) -0.00043(15)
B2 0.0152(2) 0.0101(2) 0.0105(2) 0.00077(15) 0.00282(16) -0.00015(16)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
C1 N1 B2 105.66(4) . .
C1 N1 B1 112.85(4) . 2
B2 N1 B1 106.05(4) . 2
C1 N1 H1N 109.9(7) . .
B2 N1 H1N 110.9(7) . .
B1 N1 H1N 111.3(7) 2 .
C2 N2 B1 105.48(4) . .
C2 N2 B2 112.29(4) . .
B1 N2 B2 106.28(4) . .
C2 N2 H2N 112.1(7) . .
B1 N2 H2N 110.6(7) . .
B2 N2 H2N 109.8(7) . .
N1 C1 B1 99.44(4) . .
N1 C1 H1A 107.6(6) . .
B1 C1 H1A 112.4(5) . .
N1 C1 H1C 110.3(6) . .
B1 C1 H1C 118.7(5) . .
H1A C1 H1C 107.7(7) . .
N2 C2 B2 99.85(4) . 2
N2 C2 H2A 108.5(6) . .
B2 C2 H2A 111.2(6) 2 .
N2 C2 H2C 111.1(6) . .
B2 C2 H2C 117.7(6) 2 .
H2A C2 H2C 108.1(9) . .
N2 B1 C1 101.42(4) . .
N2 B1 N1 101.38(4) . 2
C1 B1 N1 109.62(4) . 2
N2 B1 H1B 111.8(5) . .
C1 B1 H1B 120.4(5) . .
N1 B1 H1B 110.3(5) 2 .
C2 B2 N2 110.13(4) 2 .
C2 B2 N1 101.26(4) 2 .
N2 B2 N1 101.27(4) . .
C2 B2 H2B 117.9(5) 2 .
N2 B2 H2B 110.3(6) . .
N1 B2 H2B 114.5(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C1 1.5059(6) .
N1 B2 1.6103(7) .
N1 B1 1.6158(7) 2
N1 H1N 0.922(10) .
N2 C2 1.5024(7) .
N2 B1 1.6069(7) .
N2 B2 1.6095(7) .
N2 H2N 0.886(10) .
C1 B1 1.6071(7) .
C1 H1A 0.994(10) .
C1 H1C 0.975(10) .
C2 B2 1.6055(8) 2
C2 H2A 0.981(10) .
C2 H2C 0.957(11) .
B1 N1 1.6158(7) 2
B1 H1B 1.137(10) .
B2 C2 1.6055(8) 2
B2 H2B 1.120(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
B2 N1 C1 B1 50.10(4) . .
B1 N1 C1 B1 -65.34(4) 2 .
B1 N2 C2 B2 -50.39(5) . 2
B2 N2 C2 B2 64.95(4) . 2
C2 N2 B1 C1 146.17(4) . .
B2 N2 B1 C1 26.77(4) . .
C2 N2 B1 N1 33.21(4) . 2
B2 N2 B1 N1 -86.19(4) . 2
N1 C1 B1 N2 -46.70(4) . .
N1 C1 B1 N1 59.91(4) . 2
C2 N2 B2 C2 -6.26(5) . 2
B1 N2 B2 C2 108.59(4) . 2
C2 N2 B2 N1 -112.83(4) . .
B1 N2 B2 N1 2.02(4) . .
C1 N1 B2 C2 -146.35(4) . 2
B1 N1 B2 C2 -26.33(4) 2 2
C1 N1 B2 N2 -32.92(4) . .
B1 N1 B2 N2 87.09(4) 2 .
