Synthesis and structural characterisation of divalent transition metal complexes containing an unsymmetrical benzamidinate ligandElectronic supplementary information (ESI) available: inclination angles in complexes 1?6. See http://www.rsc.org/suppdata/nj/b3/b303527a//
Kay Lee, Hung; Suet Lam, Tung; Lam, Chi-Keung; Li, Hung-Wing; Man Fung, Sze; New Journal of Chemistry 27 (2003) 1310–; doi:10.1039/b303527a

data_7050598
_publ_section_title
;
 Synthesis and structural characterisation of divalent transition metal
 complexes containing an unsymmetrical benzamidinate ligandElectronic
 supplementary information (ESI) available: inclination angles in
 complexes 1?6. See http://www.rsc.org/suppdata/nj/b3/b303527a//
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1310
_journal_paper_doi               10.1039/b303527a
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C42 H62 Fe N6 Si2'
_chemical_formula_weight         763.01
_chemical_name_systematic
;
?
;
_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                 93.964(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.414(4)
_cell_length_b                   18.633(7)
_cell_length_c                   23.860(9)
_cell_measurement_temperature    293(2)
_cell_volume                     4619(3)
_computing_cell_refinement       XSCANS
_computing_data_collection       XSCANS
_computing_data_reduction        XSCANS
_computing_molecular_graphics
;
XP-Interactive Molecular Graphics, Ver. 5.1, Bruker AXS Inc., Madison,
Wisconsin, USA, 1998.
;
_computing_publication_material
'SHELXTL-Bruker AXS Inc., Madison, Wisconsin, USA, 1998.'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker SMART CCD 1K'
_diffrn_measurement_method       'Omega scan'
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26108
_diffrn_reflns_theta_full        27.98
_diffrn_reflns_theta_max         27.98
_diffrn_reflns_theta_min         1.39
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7568
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.097
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.56
_exptl_crystal_size_min          0.53
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0031(4)
_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   0.910
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         11011
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.923
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0503
_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^)+(0.0828P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1340
_refine_ls_wR_factor_ref         0.1540
_reflns_number_gt                5889
_reflns_number_total             11011
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303527a.txt
_cod_data_source_block           Compound_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7050598