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_4317482
_publ_section_title
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 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            'C39 H84 Cu1.5 Ga3 O6'
_chemical_formula_weight         953.53
_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                79.95(3)
_cell_angle_beta                 80.92(3)
_cell_angle_gamma                76.28(3)
_cell_formula_units_Z            2
_cell_length_a                   10.868(2)
_cell_length_b                   11.091(2)
_cell_length_c                   21.998(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2517.5(9)
_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  0.0908
_diffrn_reflns_av_sigmaI/netI    0.1055
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            16145
_diffrn_reflns_theta_max         23.34
_diffrn_reflns_theta_min         0.95
_exptl_absorpt_coefficient_mu    2.245
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             1005
_refine_diff_density_max         0.868
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.873
_refine_ls_goodness_of_fit_obs   1.046
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         7262
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.881
_refine_ls_restrained_S_obs      1.046
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_obs          0.0473
_refine_ls_shift/esd_max         -1.603
_refine_ls_shift/esd_mean        0.061
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1240
_refine_ls_wR_factor_obs         0.1117
_reflns_number_observed          4355
_reflns_number_total             7264
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0106773_2.cif
_cod_data_source_block           cu
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0541P)^2^+0.0000P] 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^)+(0.0541P)^2^+0.0000P] 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        2517.6(9)
_cod_original_formula_sum        'C39 H84 Cu1.50 Ga3 O6'
_cod_database_code               4317482