#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/53/7015361.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_7015361
loop_
_publ_author_name
'Cao, Gao-Juan'
'Lin, Jian'
'Fang, Wei-Hui'
'Zheng, Shou-Tian'
'Yang, Guo-Yu'
_publ_section_title
;
 Open-framework aluminoborates co-templated by two types of primary
 amines.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2940
_journal_page_last               2946
_journal_paper_doi               10.1039/c0dt01537g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C4 H17 Al B5 N2 O10.5'
_chemical_formula_weight         342.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.0751(9)
_cell_length_b                   13.3143(8)
_cell_length_c                   17.3722(12)
_cell_measurement_reflns_used    6310
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      2.1845
_cell_volume                     3024.3(3)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'SCXmini CCD'
_diffrn_measurement_method       dtprofit.ref
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21484
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8542
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cubic
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.4000
_exptl_crystal_size_mid          0.3000
_exptl_crystal_size_min          0.2000
_refine_diff_density_max         1.662
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3456
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.092
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0658
_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)+(0.1290P)²+2.3028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2016
_refine_ls_wR_factor_ref         0.2110
_reflns_number_gt                2881
_reflns_number_total             3456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01537g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C4 H17 Al B5 N2 O10.50'
_cod_database_code               7015361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, 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
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.00821(5) 0.24094(5) 0.63037(4) 0.0242(2) Uani 1 1 d . . .
B1 B -0.0528(2) 0.1072(2) 0.76168(16) 0.0308(6) Uani 1 1 d . . .
B2 B -0.0712(2) -0.0522(2) 0.82782(16) 0.0311(6) Uani 1 1 d . . .
B3 B -0.1354(2) 0.1029(2) 0.89143(17) 0.0336(6) Uani 1 1 d . . .
B4 B -0.2975(2) 0.1775(2) 0.93665(16) 0.0312(6) Uani 1 1 d . . .
B5 B -0.1436(2) 0.2013(2) 1.01389(16) 0.0298(6) Uani 1 1 d . . .
O1 O -0.0203(2) 0.15490(17) 0.69946(13) 0.0523(6) Uani 1 1 d . . .
O2 O -0.05020(17) 0.00301(12) 0.76161(10) 0.0389(5) Uani 1 1 d . . .
O3 O -0.08611(17) 0.15453(13) 0.82617(12) 0.0413(5) Uani 1 1 d . . .
O4 O -0.0468(2) -0.14961(14) 0.82518(13) 0.0504(6) Uani 1 1 d . . .
O5 O -0.11129(16) -0.00540(14) 0.88989(10) 0.0376(5) Uani 1 1 d . . .
O6 O -0.24498(15) 0.11756(18) 0.88823(12) 0.0452(5) Uani 1 1 d . . .
O7 O -0.09052(14) 0.14432(16) 0.96292(12) 0.0425(5) Uani 1 1 d . . .
O8 O -0.39678(14) 0.19864(18) 0.93075(12) 0.0441(5) Uani 1 1 d . . .
O9 O -0.24621(13) 0.22087(16) 0.99936(11) 0.0379(5) Uani 1 1 d . . .
O10 O -0.10254(15) 0.23831(17) 1.07819(12) 0.0433(5) Uani 1 1 d . . .
C1 C -0.1607(3) -0.0477(3) 1.0965(2) 0.0586(9) Uani 1 1 d . . .
H1A H -0.1508 -0.0845 1.1441 0.070 Uiso 1 1 calc R . .
H1B H -0.1210 0.0138 1.0997 0.070 Uiso 1 1 calc R . .
C2 C -0.2676(4) -0.0221(5) 1.0890(4) 0.0970(16) Uani 1 1 d . . .
H2A H -0.2776 0.0165 1.0430 0.146 Uiso 1 1 calc R . .
H2B H -0.2886 0.0166 1.1329 0.146 Uiso 1 1 calc R . .
H2C H -0.3075 -0.0825 1.0863 0.146 Uiso 1 1 calc R . .
C4 C -0.1589(5) 0.3988(5) 0.8162(6) 0.145(3) Uani 1 1 d . . .
H4A H -0.2078 0.3648 0.8481 0.218 Uiso 1 1 calc R . .
H4B H -0.1753 0.3877 0.7630 0.218 Uiso 1 1 calc R . .
H4C H -0.1607 0.4695 0.8270 0.218 Uiso 1 1 calc R . .
N1 N -0.12168(18) -0.10894(17) 1.03160(13) 0.0366(5) Uani 1 1 d . . .
H1C H -0.1584 -0.1650 1.0277 0.055 Uiso 1 1 calc R . .
H1D H -0.0565 -0.1246 1.0401 0.055 Uiso 1 1 calc R . .
H1E H -0.1267 -0.0740 0.9881 0.055 Uiso 1 1 calc R . .
N2 N -0.0593(3) 0.3609(2) 0.83175(17) 0.0581(8) Uani 1 1 d . . .
H2D H -0.0165 0.3797 0.7938 0.070 Uiso 1 1 calc R . .
H2E H -0.0613 0.2934 0.8328 0.070 Uiso 1 1 calc R . .
C3 C -0.0215(10) 0.3983(5) 0.9049(4) 0.181(5) Uani 1 1 d . . .
H3A H -0.0217 0.4704 0.9044 0.271 Uiso 1 1 calc R . .
H3B H 0.0470 0.3745 0.9130 0.271 Uiso 1 1 calc R . .
H3C H -0.0647 0.3746 0.9457 0.271 Uiso 1 1 calc R . .
OW O -0.2054(12) -0.2495(13) 1.1888(8) 0.209(6) Uiso 0.50 1 d PD . .
H1W H -0.2570 -0.2527 1.1592 0.313 Uiso 0.50 1 d PRD . .
H2W H -0.1600 -0.2824 1.1645 0.313 Uiso 0.50 1 d PRD . .
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'
B B 0.0013 0.0007 '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'
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
_geom_angle_publ_flag
O1 Al1 O4 108.50(12) . 3_556 ?
O1 Al1 O8 111.80(12) . 6_657 ?
O4 Al1 O8 109.86(12) 3_556 6_657 ?
O1 Al1 O10 107.10(12) . 7_565 ?
O4 Al1 O10 110.17(12) 3_556 7_565 ?
O8 Al1 O10 109.37(11) 6_657 7_565 ?
O1 B1 O3 123.6(2) . . ?
O1 B1 O2 118.1(3) . . ?
O3 B1 O2 118.2(2) . . ?
O4 B2 O5 124.6(2) . . ?
O4 B2 O2 115.9(2) . . ?
O5 B2 O2 119.5(2) . . ?
O6 B3 O3 109.9(2) . . ?
O6 B3 O5 110.0(2) . . ?
O3 B3 O5 110.4(2) . . ?
O6 B3 O7 112.0(2) . . ?
O3 B3 O7 107.4(2) . . ?
O5 B3 O7 107.1(2) . . ?
O8 B4 O6 125.0(3) . . ?
O8 B4 O9 116.0(2) . . ?
O6 B4 O9 119.0(2) . . ?
O10 B5 O7 123.2(2) . . ?
O10 B5 O9 118.1(2) . . ?
O7 B5 O9 118.7(2) . . ?
B1 O1 Al1 165.9(2) . . ?
B1 O2 B2 121.5(2) . . ?
B1 O3 B3 124.0(2) . . ?
B2 O4 Al1 151.0(2) . 3_546 ?
B2 O5 B3 123.2(2) . . ?
B4 O6 B3 124.1(2) . . ?
B5 O7 B3 123.6(2) . . ?
B4 O8 Al1 144.7(2) . 6_557 ?
B5 O9 B4 121.7(2) . . ?
B5 O10 Al1 146.57(19) . 7_566 ?
C2 C1 N1 113.3(4) . . ?
C4 N2 C3 110.9(7) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Al1 O1 1.701(2) . ?
Al1 O4 1.725(2) 3_556 ?
Al1 O8 1.729(2) 6_657 ?
Al1 O10 1.731(2) 7_565 ?
B1 O1 1.324(3) . ?
B1 O3 1.357(3) . ?
B1 O2 1.387(3) . ?
B2 O4 1.336(3) . ?
B2 O5 1.351(3) . ?
B2 O2 1.392(3) . ?
B3 O6 1.447(4) . ?
B3 O3 1.474(4) . ?
B3 O5 1.476(3) . ?
B3 O7 1.480(3) . ?
B4 O8 1.333(3) . ?
B4 O6 1.347(4) . ?
B4 O9 1.404(3) . ?
B5 O10 1.334(3) . ?
B5 O7 1.357(3) . ?
B5 O9 1.390(3) . ?
O4 Al1 1.725(2) 3_546 ?
O8 Al1 1.729(2) 6_557 ?
O10 Al1 1.731(2) 7_566 ?
C1 C2 1.444(7) . ?
C1 N1 1.482(4) . ?
C4 N2 1.421(7) . ?
N2 C3 1.452(7) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1C O9 0.89 2.03 2.904(3) 168.3 8
N1 H1C O8 0.89 2.58 3.113(3) 119.2 8
N1 H1D O7 0.89 1.94 2.816(3) 167.5 5_557
N1 H1E O5 0.89 1.95 2.825(3) 169.3 .
N2 H2D O2 0.90 2.09 2.874(3) 144.4 3_556
N2 H2D O4 0.90 2.26 3.063(4) 148.1 3_556
N2 H2E O3 0.90 1.88 2.772(3) 170.4 .
OW H1W O10 0.85 2.32 3.166(16) 179.8 8
