#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:40:03 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178789 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/43/4104326.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_4104326
loop_
_publ_author_name
'Tao Wu'
'Jian Zhang'
'Cong Zhou'
'Le Wang'
'Xianhui Bu'
'Pingyun Feng'
_publ_section_title
;
 Zeolite RHO-Type Net with the Lightest Elements
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6111
_journal_page_last               6113
_journal_paper_doi               10.1021/ja901725v
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C20 H34 B N9 O2'
_chemical_formula_weight         443.37
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           82
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_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                   18.4911(7)
_cell_length_b                   18.4911(7)
_cell_length_c                   13.9617(10)
_cell_measurement_temperature    150(2)
_cell_volume                     4773.8(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0494
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14061
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904
_refine_diff_density_max         0.665
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   1(3)
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         4053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0702
_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)+(0.1279P)²+7.5589P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                3318
_reflns_number_total             4053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja901725v_si_002_4.cif
_cod_data_source_block           HB(mim)4.solvent
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Tetragonol' was replaced with
'tetragonal' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4104326
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'y, -x, -z'
'-y, x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+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
_atom_site_refinement_flags
B11 B 1.0000 0.0000 0.5000 0.0213(19) Uani 1 4 d S
B21 B 1.0000 0.5000 0.2500 0.024(2) Uani 1 4 d S
B31 B 1.0000 0.0000 0.0000 0.026(2) Uani 1 4 d S
B41 B 0.5000 0.0000 0.2500 0.028(2) Uani 1 4 d S
N11 N 0.97296(18) 0.06152(19) 0.5650(2) 0.0248(8) Uani 1 1 d .
N12 N 0.90267(19) 0.1455(2) 0.6316(3) 0.0325(9) Uani 1 1 d .
N21 N 0.93573(17) 0.47903(18) 0.1855(2) 0.0234(8) Uani 1 1 d .
N22 N 0.83058(19) 0.42957(19) 0.1418(3) 0.0274(8) Uani 1 1 d .
N31 N 0.96277(18) 0.05712(18) 0.0634(2) 0.0241(8) Uani 1 1 d .
N32 N 0.8886(2) 0.1475(2) 0.1023(3) 0.0311(9) Uani 1 1 d .
N41 N 0.56431(18) 0.02098(18) 0.1852(2) 0.0254(8) Uani 1 1 d .
N42 N 0.6571(2) 0.08055(19) 0.1201(3) 0.0292(9) Uani 1 1 d .
C11 C 0.9088(2) 0.0954(2) 0.5636(3) 0.0293(10) Uani 1 1 d .
H11 H 0.8716 0.0848 0.5188 0.035 Uiso 1 1 calc R
C12 C 0.9671(2) 0.1425(2) 0.6813(3) 0.0281(10) Uani 1 1 d .
C13 C 1.0099(2) 0.0921(2) 0.6414(3) 0.0285(10) Uani 1 1 d .
H13 H 1.0573 0.0796 0.6619 0.034 Uiso 1 1 calc R
C14 C 0.9805(3) 0.1918(3) 0.7645(4) 0.0411(13) Uani 1 1 d .
H14A H 1.0275 0.1803 0.7933 0.062 Uiso 1 1 calc R
H14B H 0.9423 0.1852 0.8123 0.062 Uiso 1 1 calc R
H14C H 0.9806 0.2421 0.7423 0.062 Uiso 1 1 calc R
C21 C 0.8851(2) 0.4279(2) 0.2035(3) 0.0272(10) Uani 1 1 d .
H21 H 0.8883 0.3944 0.2549 0.033 Uiso 1 1 calc R
C22 C 0.8466(2) 0.4845(2) 0.0794(3) 0.0263(10) Uani 1 1 d .
C23 C 0.9109(2) 0.5155(2) 0.1047(3) 0.0263(9) Uani 1 1 d .
H23 H 0.9343 0.5545 0.0731 0.032 Uiso 1 1 calc R
C24 C 0.7973(3) 0.5053(3) -0.0006(3) 0.0367(11) Uani 1 1 d .
H24A H 0.7509 0.5215 0.0257 0.055 Uiso 1 1 calc R
H24B H 0.7894 0.4635 -0.0424 0.055 Uiso 1 1 calc R
H24C H 0.8192 0.5447 -0.0376 0.055 Uiso 1 1 calc R
C31 C 0.9013(2) 0.0939(2) 0.0424(3) 0.0285(10) Uani 1 1 d .
H31 H 0.8706 0.0822 -0.0099 0.028(12) Uiso 1 1 calc R
C32 C 0.9455(2) 0.1466(2) 0.1668(3) 0.0295(10) Uani 1 1 d .
C33 C 0.9901(2) 0.0910(2) 0.1448(3) 0.0286(10) Uani 1 1 d .
H33 H 1.0325 0.0775 0.1788 0.033(12) Uiso 1 1 calc R
C34 C 0.9508(3) 0.2000(3) 0.2467(4) 0.0435(13) Uani 1 1 d .
H34A H 0.9904 0.1862 0.2896 0.057(17) Uiso 1 1 calc R
H34B H 0.9052 0.2006 0.2825 0.13(3) Uiso 1 1 calc R
H34C H 0.9603 0.2482 0.2203 0.14(4) Uiso 1 1 calc R
C41 C 0.6053(2) 0.0811(2) 0.1852(3) 0.0282(10) Uani 1 1 d .
H41 H 0.5977 0.1203 0.2280 0.034 Uiso 1 1 calc R
C42 C 0.6492(2) 0.0148(2) 0.0729(3) 0.0261(9) Uani 1 1 d .
C43 C 0.5922(2) -0.0210(2) 0.1115(3) 0.0296(10) Uani 1 1 d .
H43 H 0.5744 -0.0668 0.0916 0.036 Uiso 1 1 calc R
C44 C 0.6974(3) -0.0085(3) -0.0071(3) 0.0368(11) Uani 1 1 d .
H44A H 0.6824 -0.0564 -0.0298 0.055 Uiso 1 1 calc R
H44B H 0.7475 -0.0108 0.0157 0.055 Uiso 1 1 calc R
H44C H 0.6940 0.0264 -0.0598 0.055 Uiso 1 1 calc R
N1 N 0.74809(19) 0.20631(19) 1.0793(2) 0.0262(8) Uani 1 1 d .
H1A H 0.7954 0.1933 1.0743 0.039 Uiso 1 1 d R
H1B H 0.7207 0.1664 1.0912 0.039 Uiso 1 1 d R
O1 O 0.7588(4) 0.3322(4) 0.8606(4) 0.106(2) Uani 1 1 d .
H1 H 0.7139 0.3391 0.8611 0.159 Uiso 1 1 calc R
C1 C 0.7812(3) 0.2910(3) 0.9517(3) 0.0374(11) Uani 1 1 d .
H1D H 0.8258 0.2632 0.9383 0.045 Uiso 1 1 calc R
H1E H 0.7923 0.3263 1.0028 0.045 Uiso 1 1 calc R
C2 C 0.7241(3) 0.2400(2) 0.9869(3) 0.0304(10) Uani 1 1 d .
H2 H 0.6794 0.2689 1.0002 0.036 Uiso 1 1 calc R
C3 C 0.7045(3) 0.1811(3) 0.9159(3) 0.0323(11) Uani 1 1 d .
H3A H 0.6680 0.1485 0.9447 0.039 Uiso 1 1 calc R
H3B H 0.6832 0.2031 0.8578 0.039 Uiso 1 1 calc R
C4 C 0.76715(14) 0.14034(16) 0.89018(15) 0.0096(7) Uani 1 1 d .
H4A H 0.8103 0.1634 0.9173 0.014 Uiso 1 1 calc R
H4B H 0.7715 0.1386 0.8203 0.014 Uiso 1 1 calc R
H4C H 0.7628 0.0910 0.9153 0.014 Uiso 1 1 calc R
O2 O 0.76835(13) 0.17281(14) 0.70027(15) 0.0260(7) Uani 1 1 d R
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'
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
N11 B11 N11 110.34(13) 4_646 .
N11 B11 N11 107.7(3) 4_646 3_666
N11 B11 N11 110.34(13) . 3_666
N11 B11 N11 110.34(13) 4_646 2_755
N11 B11 N11 107.7(3) . 2_755
N11 B11 N11 110.34(13) 3_666 2_755
N21 B21 N21 109.96(12) . 7_565
N21 B21 N21 109.96(12) . 8_645
N21 B21 N21 108.5(2) 7_565 8_645
N21 B21 N21 108.5(2) . 2_765
N21 B21 N21 109.96(12) 7_565 2_765
N21 B21 N21 109.96(12) 8_645 2_765
N31 B31 N31 109.29(13) 4_645 .
N31 B31 N31 109.8(3) 4_645 3_665
N31 B31 N31 109.29(13) . 3_665
N31 B31 N31 109.29(13) 4_645 2_755
N31 B31 N31 109.8(3) . 2_755
N31 B31 N31 109.29(13) 3_665 2_755
N41 B41 N41 110.07(13) 2_655 8_545
N41 B41 N41 108.3(3) 2_655 .
N41 B41 N41 110.07(13) 8_545 .
N41 B41 N41 110.07(13) 2_655 7
N41 B41 N41 108.3(3) 8_545 7
N41 B41 N41 110.07(13) . 7
C11 N11 C13 104.8(4) . .
C11 N11 B11 128.6(3) . .
C13 N11 B11 126.5(3) . .
C11 N12 C12 104.9(3) . .
C21 N21 C23 105.1(3) . .
C21 N21 B21 126.9(3) . .
C23 N21 B21 127.3(3) . .
C21 N22 C22 105.4(3) . .
C31 N31 C33 104.8(3) . .
C31 N31 B31 126.4(3) . .
C33 N31 B31 128.0(3) . .
C31 N32 C32 105.5(4) . .
C41 N41 C43 104.6(3) . .
C41 N41 B41 130.0(3) . .
C43 N41 B41 125.4(3) . .
C41 N42 C42 104.9(4) . .
N12 C11 N11 113.0(4) . .
C13 C12 N12 109.1(4) . .
C13 C12 C14 130.3(4) . .
N12 C12 C14 120.6(4) . .
C12 C13 N11 108.2(4) . .
N22 C21 N21 112.9(4) . .
C23 C22 N22 109.6(4) . .
C23 C22 C24 128.1(4) . .
N22 C22 C24 122.3(4) . .
C22 C23 N21 107.0(4) . .
N32 C31 N31 112.9(4) . .
C33 C32 N32 108.9(4) . .
C33 C32 C34 129.2(4) . .
N32 C32 C34 121.8(4) . .
C32 C33 N31 107.8(4) . .
N42 C41 N41 113.8(4) . .
C43 C42 N42 108.6(4) . .
C43 C42 C44 128.4(4) . .
N42 C42 C44 123.0(4) . .
C42 C43 N41 108.1(4) . .
C2 C1 O1 113.2(4) . .
N1 C2 C1 109.6(4) . .
N1 C2 C3 109.5(3) . .
C1 C2 C3 113.9(4) . .
C4 C3 C2 110.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B11 N11 1.538(3) 4_646
B11 N11 1.538(3) .
B11 N11 1.538(3) 3_666
B11 N11 1.538(3) 2_755
B21 N21 1.540(3) .
B21 N21 1.540(3) 7_565
B21 N21 1.540(3) 8_645
B21 N21 1.540(3) 2_765
B31 N31 1.541(3) 4_645
B31 N31 1.541(3) .
B31 N31 1.541(3) 3_665
B31 N31 1.541(3) 2_755
B41 N41 1.543(3) 2_655
B41 N41 1.543(3) 8_545
B41 N41 1.543(3) .
B41 N41 1.543(3) 7
N11 C11 1.342(5) .
N11 C13 1.388(5) .
N12 C11 1.331(6) .
N12 C12 1.380(6) .
N21 C21 1.353(5) .
N21 C23 1.393(5) .
N22 C21 1.327(6) .
N22 C22 1.370(6) .
N31 C31 1.357(6) .
N31 C33 1.393(6) .
N32 C31 1.317(5) .
N32 C32 1.386(6) .
N41 C41 1.345(6) .
N41 C43 1.388(5) .
N42 C41 1.319(6) .
N42 C42 1.391(6) .
C12 C13 1.344(6) .
C12 C14 1.496(6) .
C22 C23 1.367(6) .
C22 C24 1.493(6) .
C32 C33 1.353(6) .
C32 C34 1.492(6) .
C42 C43 1.356(6) .
C42 C44 1.494(6) .
N1 C2 1.500(5) .
O1 C1 1.540(7) .
C1 C2 1.498(7) .
C2 C3 1.518(6) .
C3 C4 1.428(5) .
