Structural characterisation of dimethylgallium tetrahydroborate and its adducts with diethyl ether and tetrahydrofuran
Konietzny, Stefan; Fleischer, Holger; Parsons, Simon; Pulham, Colin R.; Journal of the Chemical Society, Dalton Transactions  (2001) 304–; doi:10.1039/b007026m

data_7010215
_publ_section_title
;
 Structural characterisation of dimethylgallium tetrahydroborate and
 its adducts with diethyl ether and tetrahydrofuran
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              304
_journal_paper_doi               10.1039/b007026m
_journal_year                    2001
_chemical_formula_sum            'C6 H20 B Ga O'
_chemical_formula_weight         188.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                87.926(9)
_cell_angle_beta                 77.525(10)
_cell_angle_gamma                64.083(8)
_cell_formula_units_Z            2
_cell_length_a                   7.4628(12)
_cell_length_b                   7.8998(13)
_cell_length_c                   10.539(2)
_cell_measurement_temperature    190(2)
_cell_volume                     544.44(17)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      190(2)
_diffrn_measurement_method       'omega-theta with profile learning'
_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  0.0344
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2026
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       column
_exptl_crystal_F_000             200
_exptl_crystal_size_max          0.80
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0254(25)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.077
_refine_ls_goodness_of_fit_obs   1.064
_refine_ls_matrix_type           full
_refine_ls_number_parameters     103
_refine_ls_number_reflns         1908
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.159
_refine_ls_restrained_S_obs      1.064
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_obs          0.0365
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.6770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0866
_refine_ls_wR_factor_obs         0.0735
_reflns_number_observed          1659
_reflns_number_total             1924
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b007026m.txt
_cod_data_source_block           me2gab
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

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^)+(0.0231P)^2^+0.6770P] 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^)+(0.0231P)^2^+0.6770P] 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        544.4(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010215