A monoanionic pentadentate ligand platform for scandium-pnictogen multiple bonds.
Patrick, Evan A.; Yang, Yan; Piers, Warren E.; Maron, Laurent; Gelfand, Benjamin S.; Chemical communications (Cambridge, England) 57 (2021) 8640–8643; doi:10.1039/d1cc03481b

data_7128736
_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         'C42 H44 B N8 Sc'
_chemical_formula_sum            'C42 H44 B N8 Sc'
_chemical_formula_weight         716.62
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-04-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 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                90
_cell_angle_beta                 93.504(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.9420(13)
_cell_length_b                   20.4968(17)
_cell_length_c                   26.1685(19)
_cell_measurement_reflns_used    9903
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      65.06
_cell_measurement_theta_min      3.28
_cell_volume                     9605.6(13)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      273.15
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32708
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.199
_diffrn_reflns_theta_max         65.199
_diffrn_reflns_theta_min         3.277
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.560
_exptl_absorpt_correction_T_max  0.8641
_exptl_absorpt_correction_T_min  0.7693
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0661 before and 0.0434 after correction.
The Ratio of minimum to maximum transmission is 0.8903.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.991
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.569
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0884
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+5.8060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1815
_refine_ls_wR_factor_ref         0.1954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5616
_reflns_number_total             7921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc03481b2.cif
_cod_data_source_block           ep416b_sq
_cod_depositor_comments
'Adding full bibliography for 7128734--7128737.cif.'
_cod_database_code               7128736
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.942
_shelx_estimated_absorpt_t_min   0.891
_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 Ternary CH refined with riding coordinates:
 C00U(H00U), C00W(H00W)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00H(H00H), C00I(H00I), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013), C014(H014),
 C015(H015), C016(H016), C017(H017), C018(H018), C019(H019), C01F(H01M)
2.c Idealised Me refined as rotating group:
 C00R(H00A,H00B,H00C), C01A(H01A,H01B,H01C), C01B(H01D,H01E,H01F), C01C(H01G,
 H01H,H01I), C01D(H01J,H01K,H01L), C01G(H01N,H01O,H01P)
;
_shelx_res_checksum              66658
_shelx_hkl_checksum              76066
_shelx_fab_checksum              55418
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'