#------------------------------------------------------------------------------
#$Date: 2021-09-06 12:44:42 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268612 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/87/7128734.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_7128734
loop_
_publ_author_name
'Patrick, Evan A.'
'Yang, Yan'
'Piers, Warren E.'
'Maron, Laurent'
'Gelfand, Benjamin S.'
_publ_section_title
;
 A monoanionic pentadentate ligand platform for scandium-pnictogen
 multiple bonds.
;
_journal_issue                   69
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8640
_journal_page_last               8643
_journal_paper_doi               10.1039/d1cc03481b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C30 H28 B N7'
_chemical_formula_sum            'C30 H28 B N7'
_chemical_formula_weight         497.40
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-03-10
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-06-16 deposited with the CCDC.	2021-08-03 downloaded from the CCDC.
;
_cell_angle_alpha                118.2260(10)
_cell_angle_beta                 96.3920(10)
_cell_angle_gamma                94.6160(10)
_cell_formula_units_Z            2
_cell_length_a                   9.2828(10)
_cell_length_b                   12.5090(14)
_cell_length_c                   12.9773(14)
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.23
_cell_volume                     1304.1(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46401
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.319
_diffrn_reflns_theta_min         1.807
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0425 before and 0.0404 after correction.
The Ratio of minimum to maximum transmission is 0.9635.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_description       block
_exptl_crystal_F_000             524
_exptl_crystal_recrystallization_method 'Neat toluene'
_exptl_crystal_size_max          0.282
_exptl_crystal_size_mid          0.259
_exptl_crystal_size_min          0.202
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         6500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0602
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0468P)²+0.5585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1146
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5102
_reflns_number_total             6500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc03481b2.cif
_cod_data_source_block           ep390
_cod_depositor_comments
'Adding full bibliography for 7128734--7128737.cif.'
_cod_database_code               7128734
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.984
_shelx_estimated_absorpt_t_min   0.978
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5A), C6(H6), C26(H26), C21(H21), C20(H20), C18(H18), C27(H27),
 C28(H28), C25(H25), C22(H22), C23(H23), C19(H19), C17(H17), C9(H9), C16(H16),
 C14(H14), C15(H15), C12(H12), C10(H10), C11(H11)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N4 N 0.75514(12) 0.72308(10) 0.11923(9) 0.0218(2) Uani 1 1 d . . . . .
N5 N 0.82192(12) 0.76915(9) 0.43426(9) 0.0198(2) Uani 1 1 d . . . . .
N2 N 0.57446(12) 0.70099(10) 0.24053(9) 0.0210(2) Uani 1 1 d . . . . .
N1 N 0.53854(12) 0.70871(11) 0.34258(10) 0.0264(2) Uani 1 1 d . . . . .
N6 N 0.68779(14) 0.94720(10) 0.63175(11) 0.0304(3) Uani 1 1 d . . . . .
N3 N 0.78119(14) 0.84449(10) 0.15033(11) 0.0296(3) Uani 1 1 d . . . . .
N7 N 0.73946(16) 0.59873(12) 0.50686(12) 0.0384(3) Uani 1 1 d . . . . .
C3 C 0.91249(14) 0.82150(11) 0.53998(11) 0.0207(2) Uani 1 1 d . . . . .
C24 C 0.75155(14) 0.53868(11) 0.16099(11) 0.0213(2) Uani 1 1 d . . . . .
C7 C 0.85465(13) 0.76311(11) 0.33283(11) 0.0196(2) Uani 1 1 d . . . . .
C4 C 1.05117(14) 0.87651(12) 0.54759(12) 0.0248(3) Uani 1 1 d . . . . .
H4 H 1.117724 0.915432 0.620666 0.030 Uiso 1 1 calc R . . . .
C5 C 1.09219(14) 0.87412(12) 0.44634(13) 0.0259(3) Uani 1 1 d . . . . .
H5A H 1.187158 0.912149 0.450709 0.031 Uiso 1 1 calc R . . . .
C6 C 0.99586(14) 0.81693(12) 0.33984(12) 0.0238(3) Uani 1 1 d . . . . .
H6 H 1.025728 0.814178 0.271049 0.029 Uiso 1 1 calc R . . . .
C13 C 0.70476(14) 0.85525(12) 0.65488(11) 0.0238(3) Uani 1 1 d . . . . .
C26 C 0.64684(15) 0.45404(12) 0.16398(12) 0.0258(3) Uani 1 1 d . . . . .
H26 H 0.564014 0.481868 0.200242 0.031 Uiso 1 1 calc R . . . .
C21 C 0.73144(15) 0.65256(13) -0.00021(12) 0.0261(3) Uani 1 1 d . . . . .
H21 H 0.710081 0.565489 -0.042794 0.031 Uiso 1 1 calc R . . . .
C8 C 0.83939(15) 0.67231(13) 0.60454(12) 0.0274(3) Uani 1 1 d . . . . .
C2 C 0.85370(14) 0.80921(12) 0.63996(11) 0.0236(3) Uani 1 1 d . . . . .
C20 C 0.39290(15) 0.70009(13) 0.32970(13) 0.0304(3) Uani 1 1 d . . . . .
H20 H 0.337174 0.703296 0.387962 0.037 Uiso 1 1 calc R . . . .
C18 C 0.45219(15) 0.68627(13) 0.16602(12) 0.0273(3) Uani 1 1 d . . . . .
H18 H 0.448630 0.677643 0.088970 0.033 Uiso 1 1 calc R . . . .
C27 C 0.88640(16) 0.36837(13) 0.06051(13) 0.0310(3) Uani 1 1 d . . . . .
H27 H 0.970123 0.340362 0.025754 0.037 Uiso 1 1 calc R . . . .
C29 C 0.77884(17) 0.28503(13) 0.06118(12) 0.0299(3) Uani 1 1 d . . . . .
C28 C 0.66000(16) 0.33007(13) 0.11544(13) 0.0295(3) Uani 1 1 d . . . . .
H28 H 0.586491 0.275454 0.119528 0.035 Uiso 1 1 calc R . . . .
C25 C 0.87347(15) 0.49214(13) 0.10989(12) 0.0274(3) Uani 1 1 d . . . . .
H25 H 0.949655 0.547012 0.109016 0.033 Uiso 1 1 calc R . . . .
C22 C 0.74346(16) 0.72795(15) -0.04943(13) 0.0323(3) Uani 1 1 d . . . . .
H22 H 0.733276 0.705067 -0.131179 0.039 Uiso 1 1 calc R . . . .
C23 C 0.77405(17) 0.84588(14) 0.04793(14) 0.0335(3) Uani 1 1 d . . . . .
H23 H 0.788137 0.918679 0.041937 0.040 Uiso 1 1 calc R . . . .
C19 C 0.33318(15) 0.68583(14) 0.22034(13) 0.0328(3) Uani 1 1 d . . . . .
H19 H 0.232643 0.677597 0.189775 0.039 Uiso 1 1 calc R . . . .
C17 C 0.56409(18) 0.99673(13) 0.65289(14) 0.0353(3) Uani 1 1 d . . . . .
H17 H 0.550406 1.060946 0.634939 0.042 Uiso 1 1 calc R . . . .
C1 C 0.95731(17) 0.89029(15) 0.75876(12) 0.0349(3) Uani 1 1 d . . . . .
H1A H 1.053974 0.863730 0.753564 0.052 Uiso 1 1 calc GR . . . .
H1B H 0.917198 0.882749 0.822160 0.052 Uiso 1 1 calc GR . . . .
H1C H 0.966788 0.976073 0.776285 0.052 Uiso 1 1 calc GR . . . .
C9 C 0.92424(19) 0.62521(17) 0.66313(15) 0.0405(4) Uani 1 1 d . . . . .
H9 H 0.993560 0.678044 0.732605 0.049 Uiso 1 1 calc R . . . .
C16 C 0.45579(17) 0.96020(15) 0.69902(14) 0.0367(3) Uani 1 1 d . . . . .
H16 H 0.371219 0.999504 0.714710 0.044 Uiso 1 1 calc R . . . .
C14 C 0.59951(17) 0.81004(16) 0.69838(15) 0.0375(4) Uani 1 1 d . . . . .
H14 H 0.613045 0.742977 0.711952 0.045 Uiso 1 1 calc R . . . .
C15 C 0.47439(19) 0.86474(17) 0.72156(16) 0.0446(4) Uani 1 1 d . . . . .
H15 H 0.401793 0.836496 0.752871 0.053 Uiso 1 1 calc R . . . .
C30 C 0.7878(2) 0.14939(14) 0.00004(16) 0.0445(4) Uani 1 1 d . . . . .
H30A H 0.747097 0.112701 -0.084485 0.067 Uiso 1 1 calc GR . . . .
H30B H 0.731667 0.110021 0.035903 0.067 Uiso 1 1 calc GR . . . .
H30C H 0.890571 0.137400 0.009024 0.067 Uiso 1 1 calc GR . . . .
C12 C 0.7250(2) 0.47755(15) 0.46533(17) 0.0479(4) Uani 1 1 d . . . . .
H12 H 0.654528 0.425891 0.396239 0.057 Uiso 1 1 calc R . . . .
B1 B 0.73348(15) 0.68243(13) 0.21267(12) 0.0201(3) Uani 1 1 d . . . . .
C10 C 0.9056(2) 0.49717(19) 0.61751(19) 0.0527(5) Uani 1 1 d . . . . .
H10 H 0.961711 0.462386 0.656473 0.063 Uiso 1 1 calc R . . . .
C11 C 0.8071(2) 0.42400(17) 0.51772(18) 0.0522(5) Uani 1 1 d . . . . .
H11 H 0.794894 0.337281 0.484519 0.063 Uiso 1 1 calc R . . . .
H5 H 0.725(2) 0.7394(16) 0.4285(15) 0.041(5) 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
N3 N4 B1 121.20(10) . . ?
C21 N4 N3 110.31(11) . . ?
C21 N4 B1 127.81(11) . . ?
C3 N5 C7 126.16(11) . . ?
N1 N2 B1 120.38(10) . . ?
C18 N2 N1 109.93(11) . . ?
C18 N2 B1 128.27(11) . . ?
C20 N1 N2 105.82(11) . . ?
C13 N6 C17 117.61(12) . . ?
C23 N3 N4 105.02(11) . . ?
C12 N7 C8 118.65(14) . . ?
N5 C3 C4 117.86(12) . . ?
N5 C3 C2 116.46(11) . . ?
C4 C3 C2 125.62(11) . . ?
C26 C24 C25 115.94(12) . . ?
C26 C24 B1 122.28(11) . . ?
C25 C24 B1 121.78(11) . . ?
N5 C7 C6 116.06(11) . . ?
N5 C7 B1 117.25(10) . . ?
C6 C7 B1 126.35(11) . . ?
C3 C4 C5 119.03(12) . . ?
C6 C5 C4 120.56(12) . . ?
C5 C6 C7 120.30(12) . . ?
N6 C13 C2 115.73(11) . . ?
N6 C13 C14 122.36(13) . . ?
C14 C13 C2 121.74(12) . . ?
C28 C26 C24 122.06(13) . . ?
N4 C21 C22 108.45(13) . . ?
N7 C8 C2 114.28(12) . . ?
N7 C8 C9 121.44(14) . . ?
C9 C8 C2 124.24(14) . . ?
C3 C2 C13 109.84(10) . . ?
C3 C2 C8 106.58(10) . . ?
C3 C2 C1 110.43(11) . . ?
C13 C2 C8 111.37(11) . . ?
C13 C2 C1 106.59(11) . . ?
C1 C2 C8 112.06(11) . . ?
N1 C20 C19 111.29(13) . . ?
N2 C18 C19 108.43(12) . . ?
C29 C27 C25 121.00(13) . . ?
C27 C29 C28 117.74(13) . . ?
C27 C29 C30 120.92(14) . . ?
C28 C29 C30 121.28(14) . . ?
C29 C28 C26 121.06(13) . . ?
C27 C25 C24 122.13(13) . . ?
C21 C22 C23 104.17(12) . . ?
N3 C23 C22 112.04(13) . . ?
C18 C19 C20 104.53(12) . . ?
N6 C17 C16 124.03(14) . . ?
C8 C9 C10 118.48(17) . . ?
C15 C16 C17 117.65(14) . . ?
C15 C14 C13 118.65(14) . . ?
C16 C15 C14 119.66(15) . . ?
N7 C12 C11 123.17(18) . . ?
N4 B1 N2 107.32(10) . . ?
N4 B1 C24 110.43(10) . . ?
N4 B1 C7 110.77(10) . . ?
N2 B1 C24 109.72(10) . . ?
N2 B1 C7 110.54(10) . . ?
C24 B1 C7 108.06(10) . . ?
C11 C10 C9 119.50(16) . . ?
C10 C11 C12 118.73(17) . . ?
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
N4 N3 1.3665(15) . ?
N4 C21 1.3522(17) . ?
N4 B1 1.5461(17) . ?
N5 C3 1.3501(16) . ?
N5 C7 1.3525(16) . ?
N2 N1 1.3626(15) . ?
N2 C18 1.3456(17) . ?
N2 B1 1.5679(17) . ?
N1 C20 1.3328(18) . ?
N6 C13 1.3354(17) . ?
N6 C17 1.3422(19) . ?
N3 C23 1.3315(18) . ?
N7 C8 1.3460(19) . ?
N7 C12 1.336(2) . ?
C3 C4 1.3804(18) . ?
C3 C2 1.5289(17) . ?
C24 C26 1.3959(18) . ?
C24 C25 1.4026(18) . ?
C24 B1 1.6262(19) . ?
C7 C6 1.3976(18) . ?
C7 B1 1.6290(19) . ?
C4 C5 1.3959(19) . ?
C5 C6 1.3814(19) . ?
C13 C2 1.5372(19) . ?
C13 C14 1.3888(19) . ?
C26 C28 1.3930(19) . ?
C21 C22 1.3706(19) . ?
C8 C2 1.5385(19) . ?
C8 C9 1.382(2) . ?
C2 C1 1.5377(18) . ?
C20 C19 1.387(2) . ?
C18 C19 1.376(2) . ?
C27 C29 1.388(2) . ?
C27 C25 1.3895(19) . ?
C29 C28 1.389(2) . ?
C29 C30 1.510(2) . ?
C22 C23 1.394(2) . ?
C17 C16 1.377(2) . ?
C9 C10 1.408(3) . ?
C16 C15 1.376(2) . ?
C14 C15 1.385(2) . ?
C12 C11 1.375(3) . ?
C10 C11 1.353(3) . ?
