Aluminum Complexes Incorporating Bidentate Amido Phosphine Ligands
Lan-Chang Liang; Mei-Hui Huang; Chen-Hsiung Hung; Inorganic Chemistry 43 (2004) 2166–2174; doi:10.1021/ic035373q

data_4310762
_publ_section_title
;
 Aluminum Complexes Incorporating Bidentate Amido Phosphine Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2166
_journal_page_last               2174
_journal_paper_doi               10.1021/ic035373q
_journal_volume                  43
_journal_year                    2004
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety         'C30 H33 Al N P '
_chemical_formula_sum            'C30 H33 Al N P'
_chemical_formula_weight         465.557
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           maXus
_cell_angle_alpha                90.00
_cell_angle_beta                 96.725(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.7187(5)
_cell_length_b                   14.9887(10)
_cell_length_c                   18.5256(11)
_cell_measurement_reflns_used    10088
_cell_measurement_temperature    298
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.358
_cell_volume                     2680.1(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       KappaCCD
_computing_data_reduction
'Denzo and Scalepak (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       X=UH
_diffrn_orient_matrix_UB_11      -0.08418
_diffrn_orient_matrix_UB_12      0.05783
_diffrn_orient_matrix_UB_13      0.01744
_diffrn_orient_matrix_UB_21      -0.01887
_diffrn_orient_matrix_UB_22      -0.00834
_diffrn_orient_matrix_UB_23      -0.06345
_diffrn_orient_matrix_UB_31      -0.03269
_diffrn_orient_matrix_UB_32      -0.04072
_diffrn_orient_matrix_UB_33      0.01507
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           ' MoK\a'
_diffrn_radiation_wavelength_id  all
_diffrn_reflns_av_R_equivalents  0.189
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17196
_diffrn_reflns_theta_full        24.85
_diffrn_reflns_theta_max         24.85
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    0.153
_exptl_absorpt_correction_T_max  3.631
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cube
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     298
_refine_ls_number_reflns         4505
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.3227
_refine_ls_R_factor_gt           0.1294
_refine_ls_shift/su_max          0.057
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+ (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2825
_refine_ls_wR_factor_ref         0.3950
_reflns_number_gt                1369
_reflns_number_total             4505
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035373qsi20031127_125053_3.cif
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C30 H33 Al N P '
_cod_database_code               4310762