Aluminum dihydride complexes and their unexpected application in atomic layer deposition of titanium carbonitride films.
Blakeney, Kyle J.; Martin, Philip D.; Winter, Charles H.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 10897–10905; doi:10.1039/c8dt02508h

data_7047036
_publ_section_title
;
 Aluminum dihydride complexes and their unexpected application in atomic
 layer deposition of titanium carbonitride films.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10897
_journal_page_last               10905
_journal_paper_doi               10.1039/c8dt02508h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C8 H19 Al Cl2 N2'
_chemical_formula_sum            'C8 H19 Al Cl2 N2'
_chemical_formula_weight         241.13
_chemical_melting_point          361.0(10)
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-03-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.02 svn.r3394 for OlexSys, GUI svn.r5324)
;
_audit_update_record
;
2018-02-26 deposited with the CCDC.
2018-07-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.918(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.1455(6)
_cell_length_b                   9.1908(8)
_cell_length_c                   10.0482(9)
_cell_measurement_reflns_used    9767
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.30
_cell_measurement_theta_min      3.00
_cell_volume                     627.89(10)
_computing_cell_refinement       'SAINT V8.30C (?, 2016)'
_computing_data_reduction        'SAINT V8.30C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.1
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0198
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_number            2176
_diffrn_reflns_point_group_measured_fraction_full 0.534
_diffrn_reflns_point_group_measured_fraction_max 0.527
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.358
_diffrn_reflns_theta_min         2.130
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.746210
_exptl_absorpt_correction_T_min  0.685646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0550 before and 0.0424 after correction.
 The Ratio of minimum to maximum transmission not present.
 The \l/2 correction factor is Not present
 
For component 2:
 wR2(int) was 0.0743 before and 0.0516 after correction.
 The Ratio of minimum to maximum transmission is 0.92.
 The \l/2 correction factor is Not present

Final HKLF 4 output contains 56294 reflections, Rint = 0.0359
 (41325 with I > 3sig(I), Rint = 0.0318)
;
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_description       columnar
_exptl_crystal_F_000             256
_exptl_crystal_recrystallization_method Sublimation
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0271P)^2^+0.2548P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0610
_refine_ls_wR_factor_ref         0.0633
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                2029
_reflns_number_total             2176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt02508h2.cif
_cod_data_source_block           kb2016_twin4_s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '360-362' was changed to '361.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7047036.cif.
;
_cod_database_code               7047036
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C006(H00A,H00B), C009(H00F,H00G)
2.b Idealised Me refined as rotating group:
 C007(H00C,H00D,H00E), C00A(H00H,H00I,H00J), C00B(H00K,H00L,H00M), C00C(H00N,
 H00O,H00P), C00D(H00Q,H00R,H00S)
;
_olex2_submission_special_instructions 'No special instructions were received'