Trimethyl(1-methyl-4-phenylpiperazine-<i>N</i>^1^)aluminium
Ma, X.; Wu, L.; Pan, Y.; Huang, X.; Wang, X.; Zhu, C.; Acta Crystallographica Section C 52 (1996) 607–609; doi:10.1107/S0108270195012546

data_2004634
_publ_section_title
;
 Trimethyl(1-methyl-4-phenylpiperazine-<i>N</i>^1^)aluminium
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              607
_journal_page_last               609
_journal_paper_doi               10.1107/S0108270195012546
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Al (C1 H3)3 (C11 H16 N2)]'
_chemical_formula_sum            'C14 H25 Al N2'
_chemical_formula_weight         248.35
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 106.57(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   10.130(5)
_cell_length_b                   9.107(2)
_cell_length_c                   17.620(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.82
_cell_measurement_theta_min      10.82
_cell_volume                     1558.0(9)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'process and Hkl'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976) in TEXSAN'
_computing_structure_refinement  'LS and Fourier in TEXSAN'
_computing_structure_solution    'MITHRIL (Gilmore, 1983) in TEXSAN'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3014
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        -35.8
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.06
_exptl_crystal_description       'rectangular block'
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.69
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     230
_refine_ls_number_reflns         1963
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.067
_reflns_number_observed          1963
_reflns_number_total             2939
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            kh1055.cif
_cod_data_source_block           kh1055a
_cod_depositor_comments
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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 

 Corrected the values of the _geom_angle_atom_site_label_1 and
 _geom_torsion_atom_site_label_1 data items by changing them
 from 'C(11' to 'C(11) and from '(4)' to 'C(4)' respectively.

 Antanas Vaitkus,
 2021-04-22
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004634