#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/30/7033082.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_7033082
loop_
_publ_author_name
'Wei, Li'
'Wang, Guo-Ming'
'He, Huan'
'Yang, Bai-Feng'
'Yang, Guo-Yu'
_publ_section_title
;
 Series of open-framework aluminoborates containing [B5O10] clusters.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1420
_journal_page_last               1426
_journal_paper_doi               10.1039/c4dt02632b
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C5 H Al B5 N3 O10'
_chemical_formula_weight         343.11
_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                   13.1857(6)
_cell_length_b                   13.2861(5)
_cell_length_c                   17.3296(7)
_cell_measurement_reflns_used    3566
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.4039
_cell_measurement_theta_min      2.8073
_cell_volume                     3035.9(2)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4170
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7433
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.81
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91472
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.941
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0672
_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)+(0.0995P)²+11.2466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                2296
_reflns_number_total             2697
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02632b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7033081--7033082.cif.'
_cod_original_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C5 H Al B5  N3 O10'
_cod_database_code               7033082
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
Al1 Al 1.01041(7) 0.23633(7) 0.62704(5) 0.0164(3) Uani 1 1 d
B1 B 0.9384(3) 0.0956(3) 0.7507(2) 0.0223(8) Uani 1 1 d
B2 B 0.9271(3) -0.0631(3) 0.8199(2) 0.0207(8) Uani 1 1 d
B3 B 0.8644(3) 0.0924(3) 0.8838(2) 0.0257(9) Uani 1 1 d
B4 B 0.7088(3) 0.1726(3) 0.9328(2) 0.0224(8) Uani 1 1 d
B5 B 0.8660(3) 0.1944(3) 1.0048(2) 0.0215(8) Uani 1 1 d
C1 C 0.2686(10) 0.0185(8) 0.9223(7) 0.176(6) Uani 1 1 d
C2 C 0.1805(6) 0.0658(7) 0.9069(4) 0.100(3) Uani 1 1 d
C3 C 0.1753(6) 0.1342(11) 0.8314(4) 0.121(4) Uani 1 1 d
C4 C 0.8347(5) 0.3826(5) 0.8106(5) 0.084(2) Uani 1 1 d
C5 C 0.9682(9) 0.3963(6) 0.9104(4) 0.126(4) Uani 1 1 d
N1 N 0.1251(3) 0.1167(3) 0.9676(2) 0.0398(8) Uani 1 1 d
N2 N 0.1734(9) 0.2326(10) 0.8400(5) 0.170(5) Uani 1 1 d
N3 N 0.9370(3) 0.3513(3) 0.8346(2) 0.0535(11) Uani 1 1 d
O1 O 0.9686(2) 0.1427(2) 0.68755(15) 0.0364(7) Uani 1 1 d
O2 O 0.9428(2) -0.00915(17) 0.75231(13) 0.0300(6) Uani 1 1 d
O3 O 0.9524(2) -0.16111(18) 0.81738(15) 0.0332(7) Uani 1 1 d
O4 O 0.8890(2) -0.01646(18) 0.88277(13) 0.0284(6) Uani 1 1 d
O5 O 0.9064(2) 0.14369(18) 0.81578(15) 0.0321(6) Uani 1 1 d
O6 O 0.75515(19) 0.1061(2) 0.88570(14) 0.0330(6) Uani 1 1 d
O7 O 0.61064(19) 0.1966(2) 0.92934(15) 0.0333(7) Uani 1 1 d
O8 O 0.76488(19) 0.2183(2) 0.99161(15) 0.0328(7) Uani 1 1 d
O9 O 0.9107(2) 0.2315(2) 1.06791(14) 0.0345(7) Uani 1 1 d
O10 O 0.91447(18) 0.1357(2) 0.95284(15) 0.0329(7) Uani 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'
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'
Ba Ba -0.3244 2.2819 '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 O9 107.36(14) . 7_565
O1 Al1 O7 111.69(15) . 6_657
O9 Al1 O7 108.91(13) 7_565 6_657
O1 Al1 O3 108.66(14) . 3_756
O9 Al1 O3 110.52(14) 7_565 3_756
O7 Al1 O3 109.69(14) 6_657 3_756
O1 B1 O5 123.8(3) . .
O1 B1 O2 118.5(3) . .
O5 B1 O2 117.7(3) . .
O3 B2 O4 124.3(3) . .
O3 B2 O2 115.8(3) . .
O4 B2 O2 120.0(3) . .
O6 B3 O4 109.8(3) . .
O6 B3 O5 109.5(3) . .
O4 B3 O5 111.1(3) . .
O6 B3 O10 112.0(3) . .
O4 B3 O10 106.9(3) . .
O5 B3 O10 107.4(3) . .
O7 B4 O6 124.6(3) . .
O7 B4 O8 116.3(3) . .
O6 B4 O8 119.1(3) . .
O9 B5 O10 123.3(3) . .
O9 B5 O8 118.3(3) . .
O10 B5 O8 118.4(3) . .
C1 C2 N1 120.6(7) . .
C1 C2 C3 117.7(7) . .
N1 C2 C3 108.0(6) . .
N2 C3 C2 118.3(8) . .
C4 N3 C5 112.7(6) . .
B1 O1 Al1 160.8(3) . .
B2 O2 B1 121.7(3) . .
B2 O3 Al1 144.1(2) . 3_746
B2 O4 B3 122.6(3) . .
B1 O5 B3 124.3(3) . .
B4 O6 B3 123.0(3) . .
B4 O7 Al1 147.3(3) . 6_557
B4 O8 B5 121.9(3) . .
B5 O9 Al1 156.3(3) . 7_566
B5 O10 B3 123.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O1 1.718(3) .
Al1 O9 1.721(3) 7_565
Al1 O7 1.726(3) 6_657
Al1 O3 1.739(3) 3_756
B1 O1 1.322(5) .
B1 O5 1.363(5) .
B1 O2 1.393(4) .
B2 O3 1.345(4) .
B2 O4 1.350(4) .
B2 O2 1.389(4) .
B3 O6 1.452(5) .
B3 O4 1.483(5) .
B3 O5 1.470(5) .
B3 O10 1.482(5) .
B4 O7 1.335(5) .
B4 O6 1.350(5) .
B4 O8 1.397(5) .
B5 O9 1.337(5) .
B5 O10 1.352(5) .
B5 O8 1.390(5) .
C1 C2 1.348(12) .
C2 N1 1.447(7) .
C2 C3 1.594(12) .
C3 N2 1.316(14) .
C4 N3 1.471(8) .
C5 N3 1.502(8) .
O3 Al1 1.739(3) 3_746
O7 Al1 1.726(3) 6_557
O9 Al1 1.721(3) 7_566
