The structural and electrochemical properties of new bis-imido transition metal salen complexes
Motevalli, Majid; Oduwole, A. Duro; Parkin, Bernardetta C.; Ramnauth, Ramkrishna; Sullivan, Alice C.; Kaltsoyannis, Nikolas; Dalton Transactions  (2003) 3591–; doi:10.1039/b304627c

data_7013119
_publ_section_title
;
 The structural and electrochemical properties of new bis-imido
 transition metal salen complexes
;
_journal_issue                   18
_journal_name_full               'Dalton Transactions'
_journal_page_first              3591
_journal_paper_doi               10.1039/b304627c
_journal_year                    2003
_chemical_formula_sum            'C40 H66 Mo N4 O2'
_chemical_formula_weight         730.91
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                65.2730(10)
_cell_angle_beta                 84.6770(10)
_cell_angle_gamma                81.9760(10)
_cell_formula_units_Z            2
_cell_length_a                   10.7723(3)
_cell_length_b                   14.2968(3)
_cell_length_c                   14.0076(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1938.90(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.848
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29831
_diffrn_reflns_theta_full        29.74
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_correction_T_min  0.8828
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         9363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0665P)^2^+1.3728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                7819
_reflns_number_total             9363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b304627c.txt
_cod_data_source_block           2rr50b
_cod_database_code               7013119