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_7000101
_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_absolute_configuration ad
_chemical_formula_moiety         'C3 H18 Ga3 N3'
_chemical_formula_sum            'C3 H18 Ga3 N3'
_chemical_formula_weight         305.36
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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                   24.699(6)
_cell_length_b                   5.3158(13)
_cell_length_c                   8.711(2)
_cell_measurement_reflns_used    4314
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1143.7(5)
_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    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.937
_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  0.036
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6999
_diffrn_reflns_theta_full        26.825
_diffrn_reflns_theta_max         28.844
_diffrn_reflns_theta_min         1.649
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.961
_exptl_absorpt_correction_T_max  0.12
_exptl_absorpt_correction_T_min  0.05
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             600
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.91
_refine_ls_abs_structure_details 'Flack, 2427 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.37(9)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0008
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     84
_refine_ls_number_reflns         2205
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.000983
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
w=1/[\s^2^(F^2^) + 0.06 + 1.69P]
where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0938
_refine_ls_wR_factor_gt          0.0929
_refine_ls_wR_factor_ref         0.0938
_reflns_limit_h_max              33
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              11
_reflns_limit_l_min              0
_reflns_number_gt                2077
_reflns_number_total             2427
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.2983(4)
_oxford_structure_analysis_title 'MENHGA in Pna2(1)'
_cod_data_source_file            b508057f.txt
_cod_data_source_block           MENHGA
_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 
;
_cod_original_sg_symbol_H-M      'P n a 21 '
_cod_database_code               7000101