Activation of Rhenium(I) Toward Substitution in fac-[Re(N,O'-Bid)(CO)3(HOCH3)] by Schiff-Base Bidentate Ligands (N,O'-Bid)
Alice Brink; Hendrik G. Visser; Andreas Roodt; Inorganic Chemistry 52 (2013) 8950–8961; doi:10.1021/ic401115j

data_4335604
_publ_section_title
;
 Activation of Rhenium(I) Toward Substitution in
 fac-[Re(N,O'-Bid)(CO)3(HOCH3)] by Schiff-Base Bidentate Ligands
 (N,O'-Bid)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8950
_journal_page_last               8961
_journal_paper_doi               10.1021/ic401115j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C18 H16 N O5 Re'
_chemical_formula_sum            'C18 H16 N O5 Re'
_chemical_formula_weight         512.53
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2009-12-18T16:14:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.000
_cell_angle_beta                 106.443(2)
_cell_angle_gamma                90.000
_cell_formula_units_Z            8
_cell_length_a                   18.513(6)
_cell_length_b                   13.598(6)
_cell_length_c                   14.294(5)
_cell_measurement_reflns_used    5427
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.73
_cell_measurement_theta_min      2.19
_cell_volume                     3451(2)
_computing_cell_refinement       'Saint-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'DIAMOND 3.0c (Brandenburg & Putz, 2004)'
_computing_publication_material  'WingGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
;
Bruker X8 ApexII 4K Kappa CCD
;
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25419
_diffrn_reflns_theta_full        28
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.07
_exptl_absorpt_correction_T_max  0.6764
_exptl_absorpt_correction_T_min  0.2817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS (Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_description       Cuboid
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.382
_refine_diff_density_min         -1.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4159
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_gt           0.0356
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0152P)^2^+22.8232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0671
_reflns_number_gt                3236
_reflns_number_total             4159
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401115j_si_002_1.cif
_cod_data_source_block           No4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4335604