Binding of Propylene Oxide to Porphyrin- and Salen‒M(III) Cations, Where M = Al, Ga, Cr, and Co
Chen, Peter; Chisholm, Malcolm H.; Gallucci, Judith C.; Zhang, Xiangyang; Zhou, Zhiping; Inorganic Chemistry 44 (2005) 2588–2595; doi:10.1021/ic048597x

data_4300879
_publ_section_title
;
 Binding of Propylene Oxide to Porphyrin- and Salen--M(III) Cations,
 Where M = Al, Ga, Cr, and Co
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2588
_journal_page_last               2595
_journal_paper_doi               10.1021/ic048597x
_journal_volume                  44
_journal_year                    2005
_chemical_absolute_configuration ad
_chemical_formula_sum            'C40.5 H61 Al Cl N2 O3.5'
_chemical_formula_weight         694.34
_space_group_IT_number           1
_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                75.634(3)
_cell_angle_beta                 63.234(3)
_cell_angle_gamma                89.519(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7762(10)
_cell_length_b                   13.0956(10)
_cell_length_c                   13.8554(10)
_cell_measurement_temperature    200(2)
_cell_volume                     1990.7(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'DENZO (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.036
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            54924
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.71
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.588
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         17967
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.094
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0926P)^2^+0.4631P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1451
_refine_ls_wR_factor_ref         0.1569
_reflns_number_gt                14382
_reflns_number_total             17967
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048597xsi20041007_053504.cif
_cod_data_source_block           Chisholm1140
_cod_original_formula_sum        'C40.50 H61 Al Cl N2 O3.50'
_cod_database_code               4300879