Syntheses and Structures of the Arylaluminum Chalcogenides (ArAlE)2 (Ar = 2-(NEt2CH2)-6-MeC6H3, E = Se; Ar = 2,6-(NEt2CH2)2C6H3, E = Se, Te)
Chunming Cui; Herbert W. Roesky; Mathias Noltemeyer; Hans-Georg Schmidt; Inorganic Chemistry 39 (2000) 3678–3681; doi:10.1021/ic000255d

data_4321210
_publ_contact_author
;
      Herbert W. Roesky
      Institut f\"ur Anorganische Chemie
      Universit\"at G\"ottingen
      Tammannstr. 4
      37077 G\"ottingen
      Germany
;
_publ_contact_author_email       roesky@gwdg.de
_publ_contact_author_fax         '049 551 393373'
_publ_contact_author_phone       '049 551 393001'
_publ_section_title
;
 Syntheses and Structures of the Arylaluminum Chalcogenides (ArAlE)2 (Ar =
 2-(NEt2CH2)-6-MeC6H3, E = Se; Ar = 2,6-(NEt2CH2)2C6H3, E = Se, Te)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3678
_journal_page_last               3681
_journal_paper_doi               10.1021/ic000255d
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C19 H26 Al N Se'
_chemical_formula_weight         374.35
_chemical_name_systematic        'compound 3'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 114.03(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.498(3)
_cell_length_b                   11.556(2)
_cell_length_c                   14.256(3)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      7
_cell_volume                     1880.5(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        SADABS
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_measurement_device       Bruker
_diffrn_measurement_method       'CCD 512*512 pixels'
_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  0.06750
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25634
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_exptl_absorpt_coefficient_mu    2.041
_exptl_absorpt_correction_type   semiempirical
_exptl_crystal_colour            none
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_description       blocks
_exptl_crystal_F_000             776
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.117
_refine_ls_goodness_of_fit_obs   1.133
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         4296
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_restrained_S_obs      1.133
_refine_ls_R_factor_all          0.0627
_refine_ls_R_factor_obs          0.0435
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+2.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1147
_refine_ls_wR_factor_obs         0.1016
_reflns_number_observed          3363
_reflns_number_total             4301
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000255d_2.cif
_cod_data_source_block           ro4
_cod_depositor_comments
;
 Changing the _chemical_formula_sum data item value from
 'C19 H26 Al N Se cl e en in lu to' to 'C19 H26 Al N Se'.

 Antanas Vaitkus,
 2017-01-07

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 'calc
w=1/[\s^2^(Fo^2^)+(0.0480P)^2^+2.7000P] 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^)+(0.0480P)^2^+2.7000P] 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        1880.4(7)
_cod_original_formula_sum        'C19 H26 Al N Se incl. toluene'
_cod_database_code               4321210