Novel Aluminum Hydride Derivatives from the Reaction of H~3~Al.NMe~3~ with the Cyclosilazanes [Me~2~SiNH]~3~ and [Me~2~SiNH]~4~
Ulrike Fooken; Masood A. Khan; Rudolf. J. Wehmschulte; Inorganic Chemistry 40 (2001) 1316–1322; doi:10.1021/ic000636r

data_4319344
_publ_contact_author_address
;       Department of Chemistry and Biochemistry
         University of Oklahoma
         620 Parrington Oval, Room 208
         Norman, OK 73019
;
_publ_contact_author_email       rjwehmschulte@ou.edu
_publ_contact_author_fax         '405 325 6111'
_publ_contact_author_name        'Rudolf J. Wehmschulte'
_publ_contact_author_phone       '405 325 2388'
_publ_section_title
;
 Novel Aluminum Hydride Derivatives from the Reaction of H~3~Al.NMe~3~
 with the Cyclosilazanes [Me~2~SiNH]~3~ and [Me~2~SiNH]~4~
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1316
_journal_page_last               1322
_journal_paper_doi               10.1021/ic000636r
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C15 H51 Al3 N6 Si3'
_chemical_formula_weight         480.83
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           14
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_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
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_cell_angle_beta                 96.906(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.229(2)
_cell_length_b                   12.3414(15)
_cell_length_c                   13.340(2)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      19.69
_cell_measurement_theta_min      3.81
_cell_volume                     2979.3(7)
_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      163(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
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_diffrn_reflns_av_sigmaI/netI    0.0401
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.6
_diffrn_standards_interval_count 97
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_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_size_min          0.52
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_refine_ls_extinction_coef       0.0007(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.9481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0959
_refine_ls_wR_factor_obs         0.0870
_reflns_number_observed          5217
_reflns_number_total             6069
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000636r_2.cif
_cod_data_source_block           rw941a(COMPOUND1)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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^)+(0.0416P)^2^+0.9481P] 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^)+(0.0416P)^2^+0.9481P] 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        2979.4(6)
_cod_database_code               4319344