Crystal structures of two dioxomolybdenum complexes stabilized by salan ligands featuring phenyl and cyclohexyl backbones
Trieu-Tran, Tristhan; Martinez, Stephenie N.; Brannon, Jacob P.; Stieber, S. Chantal E.; John, Alex; Acta Crystallographica Section E Crystallographic Communications 78 (2022) –; doi:10.1107/S2056989022000524

data_2022533
_publ_section_title
;
 Crystal structures of two dioxomolybdenum complexes stabilized by salan
 ligands featuring phenyl and cyclohexyl backbones
;
_journal_issue                   3
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi               10.1107/S2056989022000524
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          '[Mo (C20 H18 N2 O2) O2], 2C3 H7 N O'
_chemical_formula_moiety         'C20 H18 Mo N2 O4, 2(C3 H7 N O)'
_chemical_formula_sum            'C26 H32 Mo N4 O6'
_chemical_formula_weight         592.49
_chemical_name_systematic
;
Dioxido{2,2'-[l,2-phenylenebis(iminomethylene)]bis(phenolato)}molybdenum(VI)
dimethylformamide disolvate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      49.29
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_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
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;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
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SHELXL (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015)
;
_diffrn_ambient_temperature      99.97
_diffrn_measured_fraction_theta_full 0.634
_diffrn_measured_fraction_theta_max 0.654
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            146655
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.724
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  0.7371
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.292
_exptl_crystal_size_min          0.291
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_refine_diff_density_min         -0.382
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         7625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0354
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.6380P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0618
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                6364
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2022533
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