Synthesis and characterisation of complexes of Group 13 metal amidinate heterocycles with the CpFe(CO)2 fragment.
Jones, Cameron; Aldridge, Simon; Gans-Eichler, Timo; Stasch, Andreas; Dalton transactions (Cambridge, England : 2003)  (2006) 5357–5361; doi:10.1039/b611758a

data_7007864
_publ_section_title
;
 Synthesis and characterisation of complexes of Group 13 metal
 amidinate heterocycles with the CpFe(CO)2 fragment.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5357
_journal_page_last               5361
_journal_paper_doi               10.1039/b611758a
_journal_year                    2006
_chemical_formula_sum            'C80 H85 B F24 Fe2 Ga2 N4 O5'
_chemical_formula_weight         1900.47
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 91.50(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.873(3)
_cell_length_b                   20.005(4)
_cell_length_c                   31.856(6)
_cell_measurement_temperature    150(2)
_cell_volume                     8838(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0757
_diffrn_reflns_av_sigmaI/netI    0.0670
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            52383
_diffrn_reflns_theta_full        25.36
_diffrn_reflns_theta_max         25.36
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  0.861
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sortav (Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.028
_refine_diff_density_min         -0.809
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1097
_refine_ls_number_reflns         15894
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0976
_refine_ls_R_factor_gt           0.0779
_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^)+(0.1067P)^2^+31.0962P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2024
_refine_ls_wR_factor_ref         0.2147
_reflns_number_gt                12281
_reflns_number_total             15894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b611758a.txt
_cod_data_source_block           compound4
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7007864