#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:18:53 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/77/7707761.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_7707761
loop_
_publ_author_name
'Chan, Tek Long'
'Lu, Zhenpin'
'Xie, Zuowei'
_publ_section_title
;
 Synthesis and structure of metallacarboranes bearing carborane-fused
 cyclopentenyl and dicarbollyl-fused cyclopentene ligands.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10615
_journal_page_last               10620
_journal_paper_doi               10.1039/d1dt01592c
_journal_volume                  50
_journal_year                    2021
_chemical_formula_sum            'C9 H26 B9 N'
_chemical_formula_weight         245.60
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2021-04-14 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.5623(13)
_cell_length_b                   14.7789(13)
_cell_length_c                   14.8750(13)
_cell_measurement_reflns_used    537
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      15
_cell_volume                     3201.3(5)
_computing_cell_refinement       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_collection       'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_data_reduction        'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_computing_molecular_graphics    'SIEMENS SHELXTL'
_computing_publication_material  'SIEMENS SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER KAPPA APEXII DUO DIFFRACTOMETER'
_diffrn_measurement_method       'PHI & OMEGA SCAN'
_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  0.1052
_diffrn_reflns_av_sigmaI/netI    0.0606
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            21396
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.050
_exptl_absorpt_correction_T_max  0.6704
_exptl_absorpt_correction_T_min  0.5858
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.019
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         2892
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0698
_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)+(0.1302P)²+1.7812P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.2345
_reflns_number_gt                2085
_reflns_number_total             2892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d1dt01592c2.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7707759--7707764.cif.
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7707761
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
N1 N 0.46276(15) 0.06526(14) 0.71042(15) 0.0491(6) Uani 1 1 d . . .
H1A H 0.4353 0.0227 0.7456 0.059 Uiso 1 1 calc R . .
C1 C 0.17113(16) 0.21300(15) 0.45473(15) 0.0380(6) Uani 1 1 d . . .
C2 C 0.09724(15) 0.15323(15) 0.40756(15) 0.0353(6) Uani 1 1 d . . .
C11 C 0.1200(2) 0.27178(19) 0.52344(17) 0.0522(7) Uani 1 1 d . . .
H11A H 0.1419 0.2603 0.5840 0.063 Uiso 1 1 calc R . .
H11B H 0.1273 0.3356 0.5100 0.063 Uiso 1 1 calc R . .
C12 C 0.0219(2) 0.24270(19) 0.51275(18) 0.0529(7) Uani 1 1 d . . .
H12A H -0.0257 0.2675 0.5462 0.063 Uiso 1 1 calc R . .
C13 C 0.00883(17) 0.17839(17) 0.45127(17) 0.0428(6) Uani 1 1 d . . .
C14 C -0.07892(18) 0.13391(19) 0.4249(2) 0.0547(7) Uani 1 1 d . . .
H14A H -0.1283 0.1583 0.4602 0.082 Uiso 1 1 calc R . .
H14B H -0.0744 0.0700 0.4353 0.082 Uiso 1 1 calc R . .
H14C H -0.0906 0.1448 0.3624 0.082 Uiso 1 1 calc R . .
C15 C 0.5584(3) 0.0728(3) 0.7412(3) 0.0964(13) Uani 1 1 d . . .
H15A H 0.5891 0.0160 0.7326 0.145 Uiso 1 1 calc R . .
H15B H 0.5593 0.0885 0.8038 0.145 Uiso 1 1 calc R . .
H15C H 0.5892 0.1189 0.7072 0.145 Uiso 1 1 calc R . .
C16 C 0.4091(3) 0.1487(2) 0.7201(3) 0.0971(15) Uani 1 1 d . . .
H16A H 0.4124 0.1693 0.7812 0.146 Uiso 1 1 calc R . .
H16B H 0.3462 0.1370 0.7046 0.146 Uiso 1 1 calc R . .
H16C H 0.4335 0.1943 0.6809 0.146 Uiso 1 1 calc R . .
C17 C 0.4587(3) 0.0312(3) 0.6163(2) 0.0824(11) Uani 1 1 d . . .
H17A H 0.4952 -0.0226 0.6112 0.124 Uiso 1 1 calc R . .
H17B H 0.4822 0.0767 0.5763 0.124 Uiso 1 1 calc R . .
H17C H 0.3962 0.0177 0.6008 0.124 Uiso 1 1 calc R . .
B3 B 0.11525(19) 0.13193(18) 0.30270(18) 0.0376(6) Uani 1 1 d . . .
H3 H 0.0582 0.1495 0.2575 0.045 Uiso 1 1 calc R . .
B4 B 0.2222(2) 0.19039(19) 0.27609(19) 0.0434(7) Uani 1 1 d . . .
H4 H 0.2217 0.2337 0.2159 0.052 Uiso 1 1 calc R . .
B5 B 0.2489(2) 0.24659(19) 0.38473(18) 0.0422(7) Uani 1 1 d . . .
H5 H 0.2570 0.3204 0.3795 0.051 Uiso 1 1 calc R . .
B6 B 0.1712(2) 0.10138(19) 0.48316(19) 0.0435(7) Uani 1 1 d . . .
H6 H 0.1531 0.0735 0.5494 0.052 Uiso 1 1 calc R . .
B7 B 0.1380(2) 0.04584(18) 0.38410(19) 0.0405(7) Uani 1 1 d . . .
H7 H 0.1000 -0.0185 0.3865 0.049 Uiso 1 1 calc R . .
B8 B 0.2195(2) 0.07245(19) 0.30075(19) 0.0436(7) Uani 1 1 d . . .
H8 H 0.2351 0.0235 0.2472 0.052 Uiso 1 1 calc R . .
B9 B 0.30540(19) 0.1460(2) 0.3514(2) 0.0455(7) Uani 1 1 d . . .
H9 H 0.3780 0.1468 0.3311 0.055 Uiso 1 1 calc R . .
B10 B 0.2734(2) 0.15991(19) 0.46530(19) 0.0425(7) Uani 1 1 d . . .
H10 H 0.3238 0.1688 0.5197 0.051 Uiso 1 1 calc R . .
B11 B 0.2560(2) 0.05356(19) 0.4141(2) 0.0459(7) Uani 1 1 d . . .
H11 H 0.2963 -0.0063 0.4334 0.055 Uiso 1 1 calc R . .
H4A H 0.182(2) 0.250(2) 0.314(2) 0.072(9) 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'
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'
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
C16 N1 C15 114.2(3) . . ?
C16 N1 C17 110.8(3) . . ?
C15 N1 C17 110.8(3) . . ?
C11 C1 C2 106.6(2) . . ?
C11 C1 B5 126.5(2) . . ?
C2 C1 B5 111.58(18) . . ?
C11 C1 B10 128.9(2) . . ?
C2 C1 B10 112.75(18) . . ?
B5 C1 B10 65.50(17) . . ?
C11 C1 B6 112.5(2) . . ?
C2 C1 B6 64.11(15) . . ?
B5 C1 B6 117.2(2) . . ?
B10 C1 B6 61.75(16) . . ?
C13 C2 C1 104.99(19) . . ?
C13 C2 B3 127.7(2) . . ?
C1 C2 B3 115.70(19) . . ?
C13 C2 B7 127.8(2) . . ?
C1 C2 B7 111.96(18) . . ?
B3 C2 B7 64.54(16) . . ?
C13 C2 B6 111.33(19) . . ?
C1 C2 B6 61.98(15) . . ?
B3 C2 B6 116.08(19) . . ?
B7 C2 B6 60.84(15) . . ?
C12 C11 C1 103.2(2) . . ?
C13 C12 C11 114.4(2) . . ?
C12 C13 C14 128.2(2) . . ?
C12 C13 C2 110.7(2) . . ?
C14 C13 C2 121.1(2) . . ?
C2 B3 B8 104.74(19) . . ?
C2 B3 B7 60.91(15) . . ?
B8 B3 B7 59.62(16) . . ?
C2 B3 B4 104.84(18) . . ?
B8 B3 B4 59.67(16) . . ?
B7 B3 B4 109.02(19) . . ?
B9 B4 B8 61.53(16) . . ?
B9 B4 B3 105.70(19) . . ?
B8 B4 B3 58.22(16) . . ?
B9 B4 B5 58.26(15) . . ?
B8 B4 B5 105.24(19) . . ?
B3 B4 B5 101.65(18) . . ?
C1 B5 B9 104.4(2) . . ?
C1 B5 B10 59.22(16) . . ?
B9 B5 B10 59.62(16) . . ?
C1 B5 B4 106.02(19) . . ?
B9 B5 B4 58.53(16) . . ?
B10 B5 B4 107.70(19) . . ?
C1 B6 C2 53.91(13) . . ?
C1 B6 B10 58.76(15) . . ?
C2 B6 B10 102.24(18) . . ?
C1 B6 B11 104.2(2) . . ?
C2 B6 B11 103.61(19) . . ?
B10 B6 B11 60.64(17) . . ?
C1 B6 B7 104.14(18) . . ?
C2 B6 B7 59.42(14) . . ?
B10 B6 B7 109.9(2) . . ?
B11 B6 B7 60.92(16) . . ?
C2 B7 B6 59.74(14) . . ?
C2 B7 B8 99.70(18) . . ?
B6 B7 B8 107.5(2) . . ?
C2 B7 B11 102.82(18) . . ?
B6 B7 B11 59.53(16) . . ?
B8 B7 B11 60.74(17) . . ?
C2 B7 B3 54.56(14) . . ?
B6 B7 B3 106.68(18) . . ?
B8 B7 B3 59.27(16) . . ?
B11 B7 B3 107.7(2) . . ?
B3 B8 B7 61.11(16) . . ?
B3 B8 B4 62.11(16) . . ?
B7 B8 B4 112.2(2) . . ?
B3 B8 B11 108.62(19) . . ?
B7 B8 B11 60.13(16) . . ?
B4 B8 B11 109.9(2) . . ?
B3 B8 B9 106.78(19) . . ?
B7 B8 B9 107.8(2) . . ?
B4 B8 B9 59.07(16) . . ?
B11 B8 B9 59.97(16) . . ?
B10 B9 B5 60.74(16) . . ?
B10 B9 B4 112.4(2) . . ?
B5 B9 B4 63.21(16) . . ?
B10 B9 B11 59.17(16) . . ?
B5 B9 B11 107.8(2) . . ?
B4 B9 B11 109.5(2) . . ?
B10 B9 B8 106.5(2) . . ?
B5 B9 B8 107.36(19) . . ?
B4 B9 B8 59.40(16) . . ?
B11 B9 B8 59.20(16) . . ?
C1 B10 B6 59.49(15) . . ?
C1 B10 B11 104.30(19) . . ?
B6 B10 B11 60.05(17) . . ?
C1 B10 B9 101.37(18) . . ?
B6 B10 B9 108.3(2) . . ?
B11 B10 B9 61.38(16) . . ?
C1 B10 B5 55.28(15) . . ?
B6 B10 B5 106.74(19) . . ?
B11 B10 B5 108.67(19) . . ?
B9 B10 B5 59.64(16) . . ?
B6 B11 B10 59.31(16) . . ?
B6 B11 B7 59.55(16) . . ?
B10 B11 B7 107.7(2) . . ?
B6 B11 B8 106.26(19) . . ?
B10 B11 B8 108.06(19) . . ?
B7 B11 B8 59.13(16) . . ?
B6 B11 B9 106.18(19) . . ?
B10 B11 B9 59.46(16) . . ?
B7 B11 B9 107.68(19) . . ?
B8 B11 B9 60.83(16) . . ?
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
N1 C16 1.467(4) . ?
N1 C15 1.470(4) . ?
N1 C17 1.488(4) . ?
C1 C11 1.534(3) . ?
C1 C2 1.559(3) . ?
C1 B5 1.617(4) . ?
C1 B10 1.690(4) . ?
C1 B6 1.703(3) . ?
C2 C13 1.490(3) . ?
C2 B3 1.613(3) . ?
C2 B7 1.730(3) . ?
C2 B6 1.736(3) . ?
C11 C12 1.500(4) . ?
C12 C13 1.333(4) . ?
C13 C14 1.489(4) . ?
B3 B8 1.755(4) . ?
B3 B7 1.787(4) . ?
B3 B4 1.824(4) . ?
B4 B9 1.775(4) . ?
B4 B8 1.782(4) . ?
B4 B5 1.858(4) . ?
B5 B9 1.770(4) . ?
B5 B10 1.790(4) . ?
B6 B10 1.741(4) . ?
B6 B11 1.754(4) . ?
B6 B7 1.755(4) . ?
B7 B8 1.761(4) . ?
B7 B11 1.779(4) . ?
B8 B11 1.790(4) . ?
B8 B9 1.820(4) . ?
B9 B10 1.770(4) . ?
B9 B11 1.804(4) . ?
B10 B11 1.765(4) . ?
