Chloro(dibenzylamine-<i>N</i>)dimethylaluminium(III)
Craig, Fiona J.; Kennedy, Alan R.; Mulvey, Robert E.; Acta Crystallographica Section C 54 (1998) 335–337; doi:10.1107/S010827019701679X

data_2007111
_publ_section_title
;
 Chloro(dibenzylamine-<i>N</i>)dimethylaluminium(III)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              335
_journal_page_last               337
_journal_paper_doi               10.1107/S010827019701679X
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '[Al Cl (C1 H3)2 (C14 H15 N1)]'
_chemical_formula_moiety         'C16 H21 Al Cl N'
_chemical_formula_sum            'C16 H21 Al Cl N'
_chemical_formula_weight         289.78
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                93.12(2)
_cell_angle_beta                 112.80(2)
_cell_angle_gamma                108.05(2)
_cell_formula_units_Z            2
_cell_length_a                   9.720(2)
_cell_length_b                   9.735(2)
_cell_length_c                   10.111(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    295
_cell_measurement_theta_max      21.3
_cell_measurement_theta_min      18.5
_cell_volume                     821.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1985)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR (Burla et al., 1989)'
_diffrn_ambient_temperature      295
_diffrn_measurement_device       'Rigaku AFC7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.030
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4008
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       6.5E-6(6)
_refine_ls_extinction_method
'Zachariasen (1968) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.614
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     257
_refine_ls_number_reflns         2514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.077
_refine_ls_R_factor_obs          .036
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.048
_refine_ls_wR_factor_obs         .043
_reflns_number_observed          2514
_reflns_number_total             3787
_reflns_observed_criterion       I>1.5\s(I)
_cod_data_source_file            mu1362.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        821.8(3)
_cod_database_code               2007111