Molecular structure of trimethylamine‒gallane, Me3N·GaH3: ab initio calculations, gas-phase electron diffraction and single-crystal X-ray diffraction studies †
Brain, Paul T.; Brown, Helen E.; Downs, Anthony J.; Greene, Tim M.; Johnsen, Emma; Parsons, Simon; Rankin, David W. H.; Smart, Bruce A.; Tang, Christina Y.; Journal of the Chemical Society, Dalton Transactions  (1998) 3685–; doi:10.1039/a806289g

data_7027051
_publ_section_title
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 Molecular structure of trimethylamine--gallane, Me3N&#x00B7;GaH3: ab
 initio calculations, gas-phase electron diffraction and single-crystal
 X-ray diffraction studies&#x200A;&#x2020;
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_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3685
_journal_paper_doi               10.1039/a806289g
_journal_year                    1998
_chemical_formula_moiety         H3GaNMe3
_chemical_formula_sum            'C3 H12 Ga N'
_chemical_formula_weight         131.86
_chemical_name_systematic
; 
 ? 
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_space_group_IT_number           160
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  'R 3 -2"'
_symmetry_space_group_name_H-M   'R 3 m :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   9.2971(9)
_cell_length_b                   9.2971(9)
_cell_length_c                   6.6646(13)
_cell_measurement_reflns_used    64
_cell_measurement_temperature    150.0(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      15
_cell_volume                     498.88(12)
_computing_cell_refinement       'Stoe DIF4'
_computing_data_collection       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    SHELXTL
_diffrn_ambient_temperature      150.0(2)
_diffrn_measurement_device
; 
Stoe Stadi-4 diffractometer with 
Oxford Cryosystems variable temperature device. 
;
_diffrn_measurement_method       Omega-theta
_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  0.0751
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1932
_diffrn_reflns_theta_max         29.90
_diffrn_reflns_theta_min         3.97
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.006
_exptl_absorpt_correction_T_max  0.595
_exptl_absorpt_correction_T_min  0.294
_exptl_absorpt_correction_type   Psi-scans
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       lath
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.064
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_hydrogen_treatment    'Refined freely'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         380
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.091
_refine_ls_restrained_S_obs      1.091
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_obs          0.0249
_refine_ls_shift/esd_max         0.019
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.4609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0639
_refine_ls_wR_factor_obs         0.0639
_reflns_number_observed          380
_reflns_number_total             380
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            806289gsup1.cif
_cod_data_source_block           gah3am
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Rhombohedral' changed to
'rhombohedral' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0302P)^2^+0.4609P] 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^)+(0.0302P)^2^+0.4609P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_sg_symbol_H-M      R3m
_cod_database_code               7027051