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_4317483
_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            'C20.8 H44.8 Cl0.8 Fe0.8 Ga1.6 O3.2'
_chemical_formula_weight         530.76
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            5
_cell_length_a                   11.022(2)
_cell_length_b                   15.053(3)
_cell_length_c                   20.814(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3415.0(12)
_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  0.0755
_diffrn_reflns_av_sigmaI/netI    0.0592
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15384
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         1.68
_exptl_absorpt_coefficient_mu    2.089
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             1396
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.958
_refine_ls_goodness_of_fit_obs   1.062
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4911
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.958
_refine_ls_restrained_S_obs      1.062
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.110
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0528P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1007
_refine_ls_wR_factor_obs         0.0960
_reflns_number_observed          3711
_reflns_number_total             4911
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0106773_3.cif
_cod_data_source_block           pp
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0528P)^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^)+(0.0528P)^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        3415.1(12)
_cod_original_formula_sum        'C20.80 H44.80 Cl0.80 Fe0.80 Ga1.60 O3.20'
_cod_database_code               4317483