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_4300880
_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 syn
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C42 H60 Al1 N3 O4'
_chemical_formula_sum            'C45.5 H62.5 Al N3.5 O4'
_chemical_formula_weight         749.47
_chemical_name_common            Chisholm1269
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-07-09T18:12:44-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                80.610(3)
_cell_angle_beta                 85.652(3)
_cell_angle_gamma                67.263(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5540(10)
_cell_length_b                   12.8870(10)
_cell_length_c                   14.6140(10)
_cell_measurement_reflns_used    7577
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      2.037
_cell_measurement_wavelength     0.71073
_cell_volume                     2151.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'Nonius Kappa CCD'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.776441E-1
_diffrn_orient_matrix_UB_12      0.28224E-1
_diffrn_orient_matrix_UB_13      -0.252204E-1
_diffrn_orient_matrix_UB_21      0.509434E-1
_diffrn_orient_matrix_UB_22      -0.176074E-1
_diffrn_orient_matrix_UB_23      -0.657754E-1
_diffrn_orient_matrix_UB_31      -0.254443E-1
_diffrn_orient_matrix_UB_32      -0.636878E-1
_diffrn_orient_matrix_UB_33      0.103939E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14712
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.07
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.157
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular chunk'
_exptl_crystal_F_000             810
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.493
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     985
_refine_ls_number_reflns         14712
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0526
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0799P)^2^+0.6630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1324
_refine_ls_wR_factor_ref         0.142
_reflns_number_gt                12415
_reflns_number_total             14712
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048597xsi20041007_053523.cif
_cod_data_source_block           shelxl
_cod_original_formula_sum        'C45.50 H62.50 Al N3.50 O4'
_cod_database_code               4300880