Structure and bonding in reduced boron and aluminium complexes with formazanate ligands.
Mondol, Ranajit; Otten, Edwin; Dalton transactions (Cambridge, England : 2003) 48 (2019) 13981–13988; doi:10.1039/c9dt02831e

data_7700857
_publ_section_title
;
 Structure and bonding in reduced boron and aluminium complexes with
 formazanate ligands.
;
_journal_issue                   37
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13981
_journal_page_last               13988
_journal_paper_doi               10.1039/c9dt02831e
_journal_volume                  48
_journal_year                    2019
_chemical_formula_sum            'C51 H58 Al N4 Na O3'
_chemical_formula_weight         824.98
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-07-05 deposited with the CCDC.    2019-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.559(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8381(8)
_cell_length_b                   16.7498(10)
_cell_length_c                   18.1161(19)
_cell_measurement_reflns_used    3515
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.56
_cell_measurement_theta_min      2.96
_cell_volume                     4473.0(6)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            181202
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.686
_diffrn_reflns_theta_min         2.958
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.33
_exptl_transmission_factor_max   0.7459
_exptl_transmission_factor_min   0.7205
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.276
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     598
_refine_ls_number_reflns         12588
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0471P)^2^+2.3119P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1061
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10500
_reflns_number_total             12588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt02831e2.cif
_cod_data_source_block           mo_molan511_0m_a
_cod_depositor_comments
'Adding full bibliography for 7700856--7700857.cif.'
_cod_database_code               7700857
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.965
_shelx_res_checksum              8801