Transition-Metal Complexes of a Bifunctional Tetradentate Gallium Alkoxide Ligand
Stephen J. Obrey; Simon G. Bott; Andrew R. Barron; Inorganic Chemistry 41 (2002) 571–576; doi:10.1021/ic0106773

data_4317484
_publ_section_title
;
 Transition-Metal Complexes of a Bifunctional Tetradentate Gallium
 Alkoxide Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              571
_journal_page_last               576
_journal_paper_doi               10.1021/ic0106773
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C26 H56 Ga2 Ni O4'
_chemical_formula_weight         630.86
_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                65.90(3)
_cell_angle_beta                 80.33(3)
_cell_angle_gamma                69.63(3)
_cell_formula_units_Z            1
_cell_length_a                   9.262(2)
_cell_length_b                   9.697(2)
_cell_length_c                   10.776(2)
_cell_measurement_temperature    293(2)
_cell_volume                     827.8(4)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0977
_diffrn_reflns_av_sigmaI/netI    0.1094
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3693
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    2.203
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             334
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0425(122)
_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   0.969
_refine_ls_goodness_of_fit_obs   1.129
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         2347
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.129
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_obs          0.1133
_refine_ls_shift/esd_max         -0.721
_refine_ls_shift/esd_mean        0.054
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2207P)^2^+4.5438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3758
_refine_ls_wR_factor_obs         0.3151
_reflns_number_observed          1457
_reflns_number_total             2355
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0106773_4.cif
_cod_data_source_block           ni
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2207P)^2^+4.5438P] 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^)+(0.2207P)^2^+4.5438P] 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        827.8(3)
_cod_database_code               4317484