Pendant arm Schiff base complexes of aluminium as ethylene polymerisation catalysts
Cameron, Paul A.; Gibson, Vernon C.; Redshaw, Carl; Segal, John A.; Bruce, Michael D.; White, Andrew J. P.; Williams, David J.; Chemical Communications  (1999) 1883–; doi:10.1039/a905120a

data_7115186
_publ_section_title
;
 Pendant arm Schiff base complexes of aluminium as ethylene polymerisation
 catalysts
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1883
_journal_paper_doi               10.1039/a905120a
_journal_year                    1999
_chemical_formula_sum            'C23 H33 Al N2 O'
_chemical_formula_weight         380.49
_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_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 116.357(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.009(2)
_cell_length_b                   12.2073(15)
_cell_length_c                   14.1285(13)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.98
_cell_measurement_theta_min      4.66
_cell_volume                     2319.5(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5517
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        1.56
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_description       prisms
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.93
_exptl_crystal_size_mid          0.90
_exptl_crystal_size_min          0.80
_refine_diff_density_max         0.229
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.0126(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.014
_refine_ls_goodness_of_fit_obs   1.069
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_restrained_S_obs      1.069
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_obs          0.0539
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1630
_refine_ls_wR_factor_obs         0.1364
_reflns_number_observed          3526
_reflns_number_total             5299
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            905120a.txt
_cod_data_source_block           VG9923
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0890P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2319.5(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C23 H33 N2 O Al'
_cod_database_code               7115186