Scandium alkyl and hydride complexes supported by a pentadentate diborate ligand: reactions with CO<sub>2</sub> and N<sub>2</sub>O.
Beh, Daniel W.; Piers, Warren E.; Del Rosal, Iker; Maron, Laurent; Gelfand, Benjamin S.; Gendy, Chris; Lin, Jian-Bin; Dalton transactions (Cambridge, England : 2003) 47 (2018) 13680–13688; doi:10.1039/c8dt03313g

data_7047505
_publ_section_title
;
 Scandium alkyl and hydride complexes supported by a pentadentate diborate
 ligand: reactions with CO<sub>2</sub> and N<sub>2</sub>O.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13680
_journal_page_last               13688
_journal_paper_doi               10.1039/c8dt03313g
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C31 H29 B2 Cl N9 Sc, 2(C6 H6)'
_chemical_formula_sum            'C43 H41 B2 Cl N9 Sc'
_chemical_formula_weight         785.88
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-08-07 deposited with the CCDC.
2018-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                103.202(2)
_cell_angle_beta                 92.4060(10)
_cell_angle_gamma                113.9310(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2171(2)
_cell_length_b                   12.1118(4)
_cell_length_c                   18.2907(4)
_cell_measurement_reflns_used    1019
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.88
_cell_measurement_theta_min      4.15
_cell_volume                     1990.99(9)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0898
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_number            7007
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.228
_diffrn_reflns_theta_min         2.510
_exptl_absorpt_coefficient_mu    2.539
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS-2016/2 (Bruker,2016/2).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.311
_exptl_crystal_description       block
_exptl_crystal_F_000             820
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.053
_exptl_transmission_factor_max   0.754
_exptl_transmission_factor_min   0.646
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     507
_refine_ls_number_reflns         7007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0790
_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/[\s^2^(Fo^2^)+(0.1921P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2289
_refine_ls_wR_factor_ref         0.2498
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5321
_reflns_number_total             7007
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03313g2.cif
_cod_data_source_block           twinned1
_cod_depositor_comments
'Adding full bibliography for 7047505--7047511.cif.'
_cod_database_code               7047505
_shelx_estimated_absorpt_t_min   0.459
_shelx_estimated_absorpt_t_max   0.790
_shelxl_version_number           2014/6
_shelx_res_checksum              77751