Alternatives to pyridinediimine ligands: syntheses and structures of metal complexes supported by donor-modified alpha-diimine ligands.
Schmiege, Benjamin M.; Carney, Michael J.; Small, Brooke L.; Gerlach, Deidra L.; Halfen, Jason A.; Dalton transactions (Cambridge, England : 2003)  (2007) 2547–2562; doi:10.1039/b702197f

data_7005438
_publ_section_title
;
 Alternatives to pyridinediimine ligands: syntheses and structures of
 metal complexes supported by donor-modified alpha-diimine ligands.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2547
_journal_page_last               2562
_journal_paper_doi               10.1039/b702197f
_journal_year                    2007
_chemical_formula_sum            'C33 H30.5 Cl3 Fe N4.5 S'
_chemical_formula_weight         684.38
_chemical_name_common            040039
_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                 95.59(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.463(1)
_cell_length_b                   25.473(2)
_cell_length_c                   12.291(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      17.72
_cell_measurement_theta_min      10.10
_cell_volume                     3260.3(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0638
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7488
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            amber
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1412
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7106
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0661
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1673
_reflns_number_gt                4077
_reflns_number_total             7106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b702197f.txt
_cod_data_source_block           (2i)FeCl2(MeCN).1.5MeCN
_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_cell_volume        3268.8(9)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C33 H30.50 Cl3 Fe N4.50 S'
_cod_database_code               7005438