Syntheses and Structures of Quinuclidine-Stabilized Amido- and Azidogallanes
Bing Luo; Victor G. Young; Wayne L. Gladfelter; Inorganic Chemistry 39 (2000) 1705–1709; doi:10.1021/ic9910110

data_4320871
_publ_section_title
;
 Syntheses and Structures of Quinuclidine-Stabilized Amido- and
 Azidogallanes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1705
_journal_page_last               1709
_journal_paper_doi               10.1021/ic9910110
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        'Bing Luo, Prof. W. Glatfelter'
_chemical_formula_sum            'C7 H15 Ga N4'
_chemical_formula_weight         224.95
_chemical_name_common            98251
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   'geom but difmap for Ga connected H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 101.6470(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   7.1580(2)
_cell_length_b                   22.7772(7)
_cell_length_c                   12.5316(3)
_cell_measurement_reflns_used    82
_cell_measurement_temperature    173(2)
_cell_volume                     2001.07(10)
_computing_cell_refinement       'SMART, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'CCD, Bruker'
_diffrn_measurement_method       \w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0505
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9511
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.706
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.844137
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_description       block
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.5
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.067
_refine_ls_goodness_of_fit_obs   1.127
_refine_ls_hydrogen_treatment
'rfxyz but refall for H3G, H4g and Refall fixed distance H1g, H2g'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.130
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_obs          0.0479
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+4.5971P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0929
_refine_ls_wR_factor_obs         0.0840
_reflns_number_observed          2623
_reflns_number_total             3493
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9910110_4.cif
_cod_data_source_block           98251a_Compound4:H2GaN3(quin)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+4.5971P] 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^)+(0.0191P)^2^+4.5971P] 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        2001.07(1)
_cod_database_code               4320871