Synthesis, structural and theoretical studies of an iron?gallium(i) heterocycle complex: Analogies with N-heterocyclic carbene chemistryElectronic supplementary information (ESI) available: Full description of the theoretical methods employed and the results obtained in this study. See http://www.rsc.org/suppdata/dt/b3/b308616j/
Baker, Robert J.; Jones, Cameron; Platts, Jamie A.; Dalton Transactions  (2003) 3673–; doi:10.1039/b308616j

data_7013478
_publ_section_title
;
 Synthesis, structural and theoretical studies of an iron?gallium(i)
 heterocycle complex: Analogies with N-heterocyclic carbene
 chemistryElectronic supplementary information (ESI) available: Full
 description of the theoretical methods employed and the results
 obtained in this study. See
 http://www.rsc.org/suppdata/dt/b3/b308616j/
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3673
_journal_paper_doi               10.1039/b308616j
_journal_year                    2003
_chemical_formula_sum            'C36 H52 Fe Ga K N4 O4'
_chemical_formula_weight         769.49
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.558(3)
_cell_length_b                   14.257(3)
_cell_length_c                   19.171(4)
_cell_measurement_temperature    150(2)
_cell_volume                     3966.7(14)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius COLLECT (Hooft, 2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELX-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_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  0.0767
_diffrn_reflns_av_sigmaI/netI    0.0725
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27550
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.189
_exptl_absorpt_correction_T_max  0.9003
_exptl_absorpt_correction_T_min  0.7969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sortav, Blessing 1995'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0018(3)
_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_ref   1.025
_refine_ls_hydrogen_treatment    'calculated (riding model)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7785
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+6.3350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1264
_reflns_number_gt                5675
_reflns_number_total             7785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b308616j.txt
_cod_data_source_block           compound_5
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7013478