(Et<sub>4</sub>N)[Mo<sup>III</sup>(DAPBH)Cl<sub>2</sub>], the first pentagonal-bipyramidal Mo(iii) complex with a N<sub>3</sub>O<sub>2</sub>-type Schiff-base ligand: manifestation of unquenched orbital momentum and Ising-type magnetic anisotropy.
Manakin, Yu V.; Mironov, V. S.; Bazhenova, T. A.; Lyssenko, K. A.; Gilmutdinov, I. F.; Bikbaev, K. Sh; Masitov, A. A.; Yagubskii, E. B.; Chemical communications (Cambridge, England) 54 (2018) 10084–10087; doi:10.1039/c8cc06038j

data_7122080
_publ_section_title
;
 (Et<sub>4</sub>N)[Mo<sup>III</sup>(DAPBH)Cl<sub>2</sub>], the first
 pentagonal-bipyramidal Mo(iii) complex with a
 N<sub>3</sub>O<sub>2</sub>-type Schiff-base ligand: manifestation of
 unquenched orbital momentum and Ising-type magnetic anisotropy.
;
_journal_issue                   72
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10084
_journal_page_last               10087
_journal_paper_doi               10.1039/c8cc06038j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C23 H19 Cl2 Mo N5 O2, C8 H20 N'
_chemical_formula_sum            'C31 H39 Cl2 Mo N6 O2'
_chemical_formula_weight         694.52
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-06-19 deposited with the CCDC.
2018-08-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9939(8)
_cell_length_b                   11.0133(4)
_cell_length_c                   12.8402(4)
_cell_measurement_reflns_used    4682
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.42
_cell_volume                     3110.22(19)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector''
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            37734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_min         2.068
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       block
_exptl_crystal_F_000             1436
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.906
_exptl_transmission_factor_min   0.879
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         8263
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0301P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0636
_refine_ls_wR_factor_ref         0.0679
_reflns_Friedel_coverage         0.918
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7119
_reflns_number_total             8263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8cc06038j2.cif
_cod_data_source_block           mo_2
_cod_depositor_comments
'Adding full bibliography for 7122079--7122080.cif.'
_cod_database_code               7122080
_shelx_estimated_absorpt_t_min   0.879
_shelx_estimated_absorpt_t_max   0.906
_shelxl_version_number           2014/6
_shelx_res_checksum              71273