(2-Hydroxyphenylimido-κ<i>N</i>)(methanolato-κ<i>O</i>)[2-(2-oxidobenzylideneamino)phenolato-κ^2^<i>O</i>,<i>N</i>,<i>O</i>'](triphenylphosphine-κ<i>P</i>)rhenium(V)
Holland, Jason P.; Barnard, Peter J.; Dilworth, Jonathan R.; Watkin, David J.; Acta Crystallographica Section E 64 (2008) m773–; doi:10.1107/S1600536808010684

data_2218319
_publ_section_title
(2-Hydroxyphenylimido-\k<i>N</i>)(methanolato-\k<i>O</i>)[2-(2-oxidobenzylideneamino)phenolato-\k^2^<i>O</i>,<i>N</i>,<i>O</i>'](triphenylphosphine-\k<i>P</i>)rhenium(V)
_journal_coeditor_code           BR2071
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m773
_journal_paper_doi               10.1107/S1600536808010684
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Re (C6 H5 N O) (C13 H9 N O2) (C H3 O) (C18 H15 P)]'
_chemical_formula_moiety         'C38 H32 N2 O4 P1 Re1'
_chemical_formula_sum            'C38 H32 N2 O4 P Re'
_chemical_formula_weight         797.86
_chemical_name_systematic
;
(2-Hydroxyphenylimido-\kN)(methanolato-\kO)[2-(2-
oxidobenzylideneamino)phenolato-
\k^2^O,N,O'](triphenylphosphine-\kP)rhenium(V)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.85
_cell_angle_alpha                90
_cell_angle_beta                 90.1597(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   10.0193(2)
_cell_length_b                   32.9759(3)
_cell_length_c                   19.4605(2)
_cell_measurement_reflns_used    56004
_cell_measurement_temperature    150
_cell_measurement_theta_max      28
_cell_measurement_theta_min      5
_cell_volume                     6429.64(16)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin <i>et al.</i>,  1996)'
_computing_publication_material  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            56004
_diffrn_reflns_theta_full        25.070
_diffrn_reflns_theta_max         27.549
_diffrn_reflns_theta_min         5.172
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.39
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO/SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3168
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.85
_refine_diff_density_min         -3.36
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         13952
_refine_ls_number_restraints     614
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0457
_refine_ls_shift/su_max          0.001896
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick (2008)
w=1/[\s^2^(F^2^)+(0.01P)^2^+33.25P], where P=[max(Fo^2^,0) + 2Fc^2^]/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0852
_refine_ls_wR_factor_gt          0.0788
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                10958
_reflns_number_total             14195
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2071.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C38 H32 N2 O4 P1 Re1'
_cod_database_code               2218319
_cod_database_fobs_code          2218319