Novel Ga2N2Ring Systems by Reaction of Pentamethylcyclopentadienylgallium with Organic Azides
Jutzi, Peter; Neumann, Beate; Reumann, Guido; Stammler, Hans-Georg; Organometallics 18 (1999) 2037–; doi:10.1021/om980944l

data_4077750
_publ_section_title
;
 Novel Ga2N2Ring Systems by Reaction of Pentamethylcyclopentadienylgallium
 with Organic Azides
;
_journal_issue                   10
_journal_name_full               Organometallics
_journal_page_first              2037
_journal_paper_doi               10.1021/om980944l
_journal_volume                  18
_journal_year                    1999
_chemical_formula_sum            'C32 H66 Ga2 N8 Si4'
_chemical_formula_weight         814.73
_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-97
_cell_angle_alpha                88.4760(10)
_cell_angle_beta                 70.0420(10)
_cell_angle_gamma                64.8830(10)
_cell_formula_units_Z            1
_cell_length_a                   9.4749(6)
_cell_length_b                   9.7282(7)
_cell_length_c                   13.8581(9)
_cell_measurement_reflns_used    4386
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      54
_cell_measurement_theta_min      3
_cell_volume                     1076.56(13)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      163(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       '\w scans'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0750
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10351
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.12
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.847962
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             432
_exptl_crystal_size_max          .05
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0796
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                3361
_reflns_number_total             4613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om980944l.cif
_cod_data_source_block           compound4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.0741P] 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^)+(0.0385P)^2^+0.0741P] 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        1076.56(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4077750