Synthesis and structural characterisation of primary amine adducts of gallane, RH2N.GaH3, and of their decomposition products, [RHNGaH2]n(R = Me, n= 3; R =tBu, n= 2).
Marchant, Sarah; Tang, Christina Y.; Downs, Anthony J.; Greene, Tim M.; Himmel, Hans-Jörg; Parsons, Simon; Dalton transactions (Cambridge, England : 2003)  (2005) 3281–3290; doi:10.1039/b508057f

data_7000100
_publ_section_title
;
 Synthesis and structural characterisation of primary amine adducts of
 gallane, RH2N.GaH3, and of their decomposition products, [RHNGaH2]n(R
 = Me, n= 3; R =tBu, n= 2).
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3281
_journal_page_last               3290
_journal_paper_doi               10.1039/b508057f
_journal_year                    2005
_chemical_formula_moiety         'C4 H14 Ga1 N1'
_chemical_formula_sum            'C4 H14 Ga N'
_chemical_formula_weight         145.88
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Patterson
_atom_sites_solution_secondary   difmap
_audit_creation_date             05-05-06
_audit_creation_method           CRYSTALS_ver_12.80
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.223(2)
_cell_length_b                   7.9767(11)
_cell_length_c                   6.0427(10)
_cell_measurement_reflns_used    1738
_cell_measurement_temperature    220
_cell_measurement_theta_max      22
_cell_measurement_theta_min      2
_cell_volume                     781.96(19)
_computing_cell_refinement       'SAINT (Siemens ,1995)'
_computing_data_collection       'SMART (Siemens, 1993)'
_computing_data_reduction        'SAINT (Siemens ,1995)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'DIRDIF-96 (Beurskens et al., 1996)'
_diffrn_ambient_temperature      220
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            6002
_diffrn_reflns_theta_full        22.555
_diffrn_reflns_theta_max         22.555
_diffrn_reflns_theta_min         2.511
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.414
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.29
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_description       block
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.92
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8755
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     39
_refine_ls_number_reflns         564
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000689
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + 0.07 + 0.00P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1212
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1212
_reflns_limit_h_max              17
_reflns_limit_h_min              0
_reflns_limit_k_max              8
_reflns_limit_k_min              0
_reflns_limit_l_max              6
_reflns_limit_l_min              0
_reflns_number_gt                401
_reflns_number_total             565
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   5.05
_oxford_diffrn_Wilson_scale      3.56
_oxford_refine_ls_scale          0.574(4)
_oxford_structure_analysis_title 'GATBUH IN Pnma'
_cod_data_source_file            b508057f.txt
_cod_data_source_block           gatbuh
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap/geom' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'P n m a '
_cod_original_formula_sum        'C4 H14 Ga1 N1'
_cod_database_code               7000100