(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_7122079
_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         'C26 H22 Mo N6 O3'
_chemical_formula_sum            'C26 H22 Mo N6 O3'
_chemical_formula_weight         562.43
_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-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                 91.728(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.531(2)
_cell_length_b                   21.121(6)
_cell_length_c                   14.986(4)
_cell_measurement_reflns_used    4239
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.22
_cell_volume                     2382.6(11)
_computing_cell_refinement       'Bruker SAINT'
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_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 0.999
_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_unetI/netI     0.1076
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
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_diffrn_reflns_number            24283
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_reflns_theta_max         27.999
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_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_description       plate
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         6083
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0400P)^2^+4.6000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4587
_reflns_number_total             6083
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c8cc06038j2.cif
_cod_data_source_block           twin5
_cod_depositor_comments
'Adding full bibliography for 7122079--7122080.cif.'
_cod_original_cell_volume        2382.5(12)
_cod_database_code               7122079
_shelx_estimated_absorpt_t_min   0.833
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_shelxl_version_number           2014/6
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