Singlet diradical complexes of chromium, molybdenum, and tungsten with azo anion radical ligands from M(CO)6 precursors.
Sanyal, Anasuya; Chatterjee, Sudipta; Castiñeiras, Alfonso; Sarkar, Biprajit; Singh, Priti; Fiedler, Jan; Zális, Stanislav; Kaim, Wolfgang; Goswami, Sreebrata; Inorganic chemistry 46 (2007) 8584–8593; doi:10.1021/ic700584x

data_4339536
_publ_section_title
;
 Singlet diradical complexes of chromium, molybdenum, and tungsten with
 azo anion radical ligands from M(CO)6 precursors.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8584
_journal_page_last               8593
_journal_paper_doi               10.1021/ic700584x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C34 H30 Cr N8'
_chemical_formula_weight         626.68
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.069(2)
_cell_length_b                   18.518(2)
_cell_length_c                   19.202(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6069.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            38681
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.418
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2608
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.322
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         7524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.322
_refine_ls_R_factor_all          0.0684
_refine_ls_R_factor_gt           0.0585
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0381P)^2^+4.0543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1192
_refine_ls_wR_factor_ref         0.1228
_reflns_number_gt                6720
_reflns_number_total             7524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700584x-file001.cif
_cod_data_source_block           19new
_cod_database_code               4339536