Molybdenum Complex with Bulky Chelates as a Functional Model for Molybdenum Oxidases.
Leppin, Jana; Förster, Christoph; Heinze, Katja; Inorganic chemistry  (2014) 141113093953007–; doi:10.1021/ic501751p

data_4341591
_publ_section_title
;
 Molybdenum Complex with Bulky Chelates as a Functional Model for
 Molybdenum Oxidases.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141113093953007
_journal_paper_doi               10.1021/ic501751p
_journal_year                    2014
_chemical_formula_sum            'C60 H68 Mo2 N8 O3'
_chemical_formula_weight         1141.10
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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                101.136(4)
_cell_angle_beta                 95.064(3)
_cell_angle_gamma                99.356(3)
_cell_formula_units_Z            1
_cell_length_a                   9.7310(12)
_cell_length_b                   11.4519(12)
_cell_length_c                   13.2828(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1422.0(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0535
_diffrn_reflns_av_sigmaI/netI    0.0741
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14007
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.8870
_exptl_absorpt_correction_T_min  0.8202
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   MULABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.126
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      5.019
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0698P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1195
_refine_ls_wR_factor_ref         0.1290
_reflns_number_gt                4718
_reflns_number_total             6161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501751p_si_003.cif
_cod_data_source_block           jl4
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341591