New Mo(IV) complex with the pentadentate (N3O2) Schiff-base ligand: The first non-cyanide pentagonal-bipyramidal paramagnetic 4d complex
Mironov, Vladimir Sergeevich; Bazhenova, Tamara A.; Manakin, Yuriy; Lyssenko, Konstantin; Talantsev, Artem Dmitrievich; Yagubskii, Eduard B.; Dalton Trans.  (2017) –; doi:10.1039/C7DT02912H

data_7044267
_publ_section_title
;
 New Mo(IV) complex with the pentadentate (N3O2) Schiff-base ligand: The
 first non-cyanide pentagonal-bipyramidal paramagnetic 4d complex
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02912H
_journal_year                    2017
_chemical_formula_moiety         'C23 H19 Cl2 Mo N5 O2'
_chemical_formula_sum            'C23 H19 Cl2 Mo N5 O2'
_chemical_formula_weight         564.27
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-06-26 deposited with the CCDC.
2017-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.368(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5326(8)
_cell_length_b                   14.1129(14)
_cell_length_c                   19.7994(19)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3
_cell_volume                     2352.4(4)
_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      110(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  0.0478
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            28034
_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         28.997
_diffrn_reflns_theta_min         1.780
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_description       block
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.923
_exptl_transmission_factor_min   0.736
_refine_diff_density_max         1.283
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         6260
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0398
_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^)+(0.0389P)^2^+2.3882P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.0963
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4999
_reflns_number_total             6260
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c7dt02912h2.cif
_cod_data_source_block           a_a
_cod_database_code               7044267
_shelx_estimated_absorpt_t_min   0.736
_shelx_estimated_absorpt_t_max   0.923
_shelxl_version_number           2014/6
_shelx_res_checksum              11077