#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:04:51 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179555 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/24/4502417.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_4502417
loop_
_publ_author_name
'Paul, Avijit Kumar'
'Natarajan, Srinivasan'
_publ_section_title
;
 Amine-Templated Aluminoborates Exhibiting Graphite and Diamond Nets
;
_journal_issue                   2
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              765
_journal_paper_doi               10.1021/cg901161z
_journal_volume                  10
_journal_year                    2010
_chemical_formula_sum            'C5 H19 Al B5 N3 O11'
_chemical_formula_weight         378.25
_chemical_name_common            ‘Aluminium-Borate’
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 109.686(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9210(5)
_cell_length_b                   10.0784(4)
_cell_length_c                   8.9621(7)
_cell_measurement_reflns_used    2598
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      3.15
_cell_volume                     758.68(9)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
'Ortep-3 for windows (Farrugia, 1999) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4852
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.197
_exptl_absorpt_correction_T_max  0.9768
_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.647
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Octahedral
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.36(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         2598
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0565P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0822
_refine_ls_wR_factor_ref         0.0828
_reflns_number_gt                2483
_reflns_number_total             2598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg901161z_si_001.cif
_cod_data_source_block           Compound(IV)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        758.68(8)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4502417
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
_atom_site_refinement_flags
Al1 Al 0.22244(7) 0.13024(6) 0.24241(8) 0.01240(16) Uani 1 1 d .
O1 O 0.1500(2) 0.23503(17) 0.0812(2) 0.0252(4) Uani 1 1 d .
O2 O 0.35759(19) 0.21588(18) 0.3977(2) 0.0249(4) Uani 1 1 d .
O3 O 0.3258(2) -0.00185(18) 0.1994(2) 0.0237(4) Uani 1 1 d .
O4 O 0.05946(19) 0.07624(17) 0.2909(2) 0.0220(4) Uani 1 1 d .
O5 O 0.2540(2) 0.26872(16) -0.1261(2) 0.0215(4) Uani 1 1 d .
O6 O 0.05852(19) 0.41485(16) -0.0920(2) 0.0199(4) Uani 1 1 d .
O7 O 0.1589(2) 0.45522(16) -0.3026(2) 0.0216(4) Uani 1 1 d .
O8 O 0.27424(18) 0.26654(16) 0.6169(2) 0.0205(4) Uani 1 1 d .
O9 O 0.43761(19) 0.41595(16) 0.8176(2) 0.0219(4) Uani 1 1 d .
O10 O 0.5080(2) 0.36446(18) 0.5911(2) 0.0226(4) Uani 1 1 d .
B1 B 0.1570(3) 0.3044(2) -0.0411(4) 0.0152(5) Uani 1 1 d .
B2 B 0.3762(3) 0.2813(3) 0.5330(3) 0.0156(5) Uani 1 1 d .
B3 B 0.5405(3) 0.4281(2) 0.7356(3) 0.0168(5) Uani 1 1 d .
B4 B 0.0510(3) 0.4832(3) -0.2294(3) 0.0161(5) Uani 1 1 d .
B5 B 0.2811(3) 0.3523(3) 0.7518(3) 0.0172(6) Uani 1 1 d .
N1 N 0.0276(3) 0.0707(2) 0.6079(3) 0.0242(5) Uani 1 1 d .
N2 N 0.3437(2) 0.0067(2) 0.8766(3) 0.0193(5) Uani 1 1 d .
N3 N 0.8445(2) 0.1503(3) 0.7982(3) 0.0335(6) Uani 1 1 d .
H7 H 0.9029 0.1370 0.7363 0.050 Uiso 1 1 calc R
H5 H 0.9032 0.1342 0.8986 0.050 Uiso 1 1 calc R
H6 H 0.8108 0.2340 0.7888 0.050 Uiso 1 1 calc R
C1 C 0.0939(3) -0.0641(3) 0.6556(3) 0.0266(6) Uani 1 1 d .
C2 C 0.1956(3) -0.0763(3) 0.8287(3) 0.0252(6) Uani 1 1 d .
C3 C 0.4564(3) -0.0174(3) 0.7887(4) 0.0254(6) Uani 1 1 d .
C4 C 0.5975(3) 0.0750(3) 0.8488(4) 0.0228(5) Uani 1 1 d .
C5 C 0.7069(3) 0.0607(3) 0.7504(4) 0.0256(6) Uani 1 1 d .
O100 O 0.3101(3) 0.6941(2) -0.3786(3) 0.0599(7) Uani 1 1 d .
H4B H 0.654(3) 0.064(3) 0.962(4) 0.024(7) Uiso 1 1 d .
H1 H -0.012(3) 0.097(3) 0.683(3) 0.019(7) Uiso 1 1 d .
H2A H 0.126(3) -0.042(3) 0.901(3) 0.025(8) Uiso 1 1 d .
H4 H 0.383(3) -0.010(3) 0.972(4) 0.023(8) Uiso 1 1 d .
H1B H 0.002(4) -0.120(3) 0.626(4) 0.040(9) Uiso 1 1 d .
H2B H 0.232(3) -0.164(3) 0.855(3) 0.017(7) Uiso 1 1 d .
H5B H 0.746(4) -0.024(4) 0.761(3) 0.036(9) Uiso 1 1 d .
H5A H 0.638(4) 0.086(4) 0.635(4) 0.046(9) Uiso 1 1 d .
H3B H 0.396(3) -0.005(3) 0.678(4) 0.023(7) Uiso 1 1 d .
H3 H 0.100(4) 0.125(4) 0.595(4) 0.050(10) Uiso 1 1 d .
H1A H 0.151(4) -0.096(3) 0.583(4) 0.039(9) Uiso 1 1 d .
H4A H 0.561(3) 0.163(3) 0.844(3) 0.021(7) Uiso 1 1 d .
H3A H 0.484(3) -0.100(3) 0.804(4) 0.024(7) Uiso 1 1 d .
H2 H -0.035(5) 0.073(5) 0.507(6) 0.076(15) Uiso 1 1 d .
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'
O O 0.0106 0.0060 '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'
Al Al 0.0645 0.0514 '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
O1 Al1 O2 109.25(9) . .
O1 Al1 O3 111.10(9) . .
O2 Al1 O3 106.40(9) . .
O1 Al1 O4 106.92(9) . .
O2 Al1 O4 111.67(8) . .
O3 Al1 O4 111.53(9) . .
B1 O1 Al1 155.31(16) . .
B2 O2 Al1 144.29(15) . .
B3 O3 Al1 140.38(18) 2_646 .
B4 O4 Al1 132.72(15) 2_545 .
B1 O5 B5 123.74(19) . 1_554
B4 O6 B1 121.40(19) . .
B4 O7 B5 123.56(19) . 1_554
B2 O8 B5 122.41(19) . .
B3 O9 B5 123.1(2) . .
B3 O10 B2 120.81(19) . .
O1 B1 O5 122.3(2) . .
O1 B1 O6 119.6(2) . .
O5 B1 O6 118.0(2) . .
O2 B2 O8 122.7(2) . .
O2 B2 O10 117.8(2) . .
O8 B2 O10 119.5(2) . .
O3 B3 O9 118.5(2) 2_656 .
O3 B3 O10 121.7(2) 2_656 .
O9 B3 O10 119.7(2) . .
O4 B4 O7 119.2(2) 2 .
O4 B4 O6 121.4(2) 2 .
O7 B4 O6 119.4(2) . .
O5 B5 O7 111.35(17) 1_556 1_556
O5 B5 O9 109.0(2) 1_556 .
O7 B5 O9 108.95(19) 1_556 .
O5 B5 O8 107.75(19) 1_556 .
O7 B5 O8 108.8(2) 1_556 .
O9 B5 O8 110.99(17) . .
C1 N1 H1 105.6(18) . .
C1 N1 H3 112(2) . .
H1 N1 H3 114(3) . .
C1 N1 H2 112(3) . .
H1 N1 H2 119(3) . .
H3 N1 H2 95(3) . .
C3 N2 C2 116.4(2) . .
C3 N2 H4 112.9(19) . .
C2 N2 H4 102(2) . .
C5 N3 H7 109.5 . .
C5 N3 H5 109.5 . .
H7 N3 H5 109.5 . .
C5 N3 H6 109.5 . .
H7 N3 H6 109.5 . .
H5 N3 H6 109.5 . .
N1 C1 C2 114.3(2) . .
N1 C1 H1B 103.9(19) . .
C2 C1 H1B 113.5(19) . .
N1 C1 H1A 110.1(19) . .
C2 C1 H1A 112.0(19) . .
H1B C1 H1A 102(3) . .
N2 C2 C1 114.4(2) . .
N2 C2 H2A 106.1(15) . .
C1 C2 H2A 108.5(15) . .
N2 C2 H2B 104.6(16) . .
C1 C2 H2B 111.9(17) . .
H2A C2 H2B 111(2) . .
N2 C3 C4 109.9(2) . .
N2 C3 H3B 106.2(16) . .
C4 C3 H3B 113.3(18) . .
N2 C3 H3A 106.0(19) . .
C4 C3 H3A 112.4(19) . .
H3B C3 H3A 109(3) . .
C3 C4 C5 110.7(2) . .
C3 C4 H4B 112.1(17) . .
C5 C4 H4B 112.4(16) . .
C3 C4 H4A 109.4(17) . .
C5 C4 H4A 109.7(16) . .
H4B C4 H4A 102(3) . .
N3 C5 C4 114.1(2) . .
N3 C5 H5B 107(2) . .
C4 C5 H5B 108.5(19) . .
N3 C5 H5A 107(2) . .
C4 C5 H5A 105.6(18) . .
H5B C5 H5A 114(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.7298(18) .
Al1 O2 1.7334(18) .
Al1 O3 1.7349(17) .
Al1 O4 1.7391(16) .
O1 B1 1.319(3) .
O2 B2 1.340(3) .
O3 B3 1.339(3) 2_646
O4 B4 1.337(3) 2_545
O5 B1 1.379(3) .
O5 B5 1.465(3) 1_554
O6 B4 1.392(3) .
O6 B1 1.396(3) .
O7 B4 1.365(3) .
O7 B5 1.465(3) 1_554
O8 B2 1.370(3) .
O8 B5 1.470(3) .
O9 B3 1.361(3) .
O9 B5 1.467(3) .
O10 B3 1.386(3) .
O10 B2 1.394(3) .
B3 O3 1.339(3) 2_656
B4 O4 1.337(3) 2
B5 O5 1.465(3) 1_556
B5 O7 1.465(3) 1_556
N1 C1 1.485(4) .
N1 H1 0.89(3) .
N1 H3 0.89(4) .
N1 H2 0.89(5) .
N2 C3 1.491(3) .
N2 C2 1.500(3) .
N2 H4 0.83(3) .
N3 C5 1.466(3) .
N3 H7 0.8900 .
N3 H5 0.8900 .
N3 H6 0.8900 .
C1 C2 1.516(4) .
C1 H1B 0.96(3) .
C1 H1A 1.01(3) .
C2 H2A 1.09(3) .
C2 H2B 0.94(3) .
C3 C4 1.511(4) .
C3 H3B 0.96(3) .
C3 H3A 0.87(3) .
C4 C5 1.527(3) .
C4 H4B 0.97(3) .
C4 H4A 0.94(3) .
C5 H5B 0.92(4) .
C5 H5A 1.04(4) .
