A biradical oxo-molybdenum complex containing semiquinone and o-aminophenol benzoxazole-based ligands
Nasibipour, Mina; Safaei, Elham; Wojtczak, Andrzej; Jagličić, Zvonko; Galindo, Agustín; Masoumpour, Marzieh Sadat; RSC Advances 10 (2020) 40853–40866; doi:10.1039/D0RA06351G

data_7241695
_publ_section_title
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 A biradical oxo-molybdenum complex containing semiquinone and
 o-aminophenol benzoxazole-based ligands
;
_journal_issue                   67
_journal_name_full               'RSC Advances'
_journal_page_first              40853
_journal_page_last               40866
_journal_paper_doi               10.1039/D0RA06351G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C49 H66 Mo N3 O4'
_chemical_formula_sum            'C49 H66 Mo N3 O4'
_chemical_formula_weight         856.98
_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   difmap
_atom_sites_solution_primary     patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
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2020-08-13 deposited with the CCDC.	2020-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                96.269(6)
_cell_angle_beta                 104.683(5)
_cell_angle_gamma                96.637(5)
_cell_formula_units_Z            2
_cell_length_a                   10.6437(4)
_cell_length_b                   14.3165(10)
_cell_length_c                   16.2402(11)
_cell_measurement_reflns_used    4613
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0300
_cell_measurement_theta_min      2.3490
_cell_volume                     2353.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_publication_material  'CIFTAB-2017 (Sheldrick, 2017)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.2564
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.880
_diffrn_measurement_device_type  'Oxford Sapphire CCD'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1080
_diffrn_reflns_av_unetI/netI     0.1382
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.880
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.493
_diffrn_reflns_theta_min         2.075
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_description       plate
_exptl_crystal_F_000             910
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.385
_exptl_crystal_size_min          0.167
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.115
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         10489
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1407
_refine_ls_R_factor_gt           0.0887
_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^)+(0.1163P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2612
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6303
_reflns_number_total             10489
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra06351g2.cif
_cod_data_source_block           e1432a_a
_cod_database_code               7241695
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.847
_shelx_estimated_absorpt_t_max   0.948
_exptl_absorpt_special_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_shelx_res_checksum              62217