(Nitrato-κ<i>O</i>)oxido(5,10,15,20-tetraphenylporphyrinato-κ^4^<i>N</i>)molybdenum(V) benzene solvate
Carter, Shawn M.; Xu, Nan; Khan, Masood A.; Powell, Douglas R.; Richter-Addo, George B.; Acta Crystallographica Section E 64 (2008) m1337–; doi:10.1107/S1600536808030705

data_2219600
_publ_section_title
;(Nitrato-\k<i>O</i>)oxido(5,10,15,20-tetraphenylporphyrinato-\k^4^<i>N</i>)molybdenum(V)
 benzene solvate
;
_journal_coeditor_code           HB2799
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1337
_journal_paper_doi               10.1107/S1600536808030705
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mo (C44 H28 N4) (N O3) O] , C6 H6'
_chemical_formula_moiety         'C44 H28 Mo N5 O4 , C6 H6'
_chemical_formula_sum            'C50 H34 Mo N5 O4'
_chemical_formula_weight         864.76
_chemical_name_systematic
;(Nitrato-\kO)oxido(tetraphenylporphyrinato-\k^4^N)molybdenum(V) benzene
 solvate
;
_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           SHELXL97
_cell_angle_alpha                61.617(5)
_cell_angle_beta                 79.283(6)
_cell_angle_gamma                76.354(6)
_cell_formula_units_Z            1
_cell_length_a                   8.6846(14)
_cell_length_b                   11.2895(18)
_cell_length_c                   11.7180(18)
_cell_measurement_reflns_used    7414
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      3.2
_cell_volume                     978.6(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       \w
_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  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10263
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  0.994
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2007)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             443
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         3836
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0584
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.032P)^2^+P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1083
_reflns_number_gt                3395
_reflns_number_total             3836
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2799.cif
_cod_data_source_block           I
_cod_database_code               2219600
_cod_database_fobs_code          2219600