Coordination Chemistry of a Chelating Amidoximato Ligand
Mikhail V. Barybin; Paula L. Diaconescu; Christopher C. Cummins; Inorganic Chemistry 40 (2001) 2892–2897; doi:10.1021/ic0100370

data_4319797
_publ_section_title
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 Coordination Chemistry of a Chelating Amidoximato Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2892
_journal_page_last               2897
_journal_paper_doi               10.1021/ic0100370
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C24 H30 Al N3 O'
_chemical_formula_weight         403.49
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           2
_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
_cell_angle_alpha                71.248(2)
_cell_angle_beta                 78.844(3)
_cell_angle_gamma                83.178(3)
_cell_formula_units_Z            6
_cell_length_a                   13.106(2)
_cell_length_b                   16.438(2)
_cell_length_c                   17.577(3)
_cell_measurement_temperature    183(2)
_cell_volume                     3511.4(9)
_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      183(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  0.1116
_diffrn_reflns_av_sigmaI/netI    0.1000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14461
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  0.4726
_exptl_absorpt_correction_T_min  0.2909
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.784
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.995
_refine_ls_goodness_of_fit_obs   1.089
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         9958
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_restrained_S_obs      1.089
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_obs          0.0830
_refine_ls_shift/esd_max         1.120
_refine_ls_shift/esd_mean        0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1634P)^2^+0.5894P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2572
_refine_ls_wR_factor_obs         0.2195
_reflns_number_observed          6207
_reflns_number_total             9958
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0100370_2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1634P)^2^+0.5894P] 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^)+(0.1634P)^2^+0.5894P] 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        3511.7(9)
_cod_database_code               4319797