Reduction of (Diiminopyridine)iron: Evidence for a Noncationic Polymerization Pathway?
Scott, Jennifer; Gambarotta, Sandro; Korobkov, Ilia; Budzelaar, Peter H. M.; Organometallics 24 (2005) 6298–; doi:10.1021/om0507833

data_4076199
_publ_section_title
;
 Reduction of (Diiminopyridine)iron:&#x00A0; Evidence for a Noncationic
 Polymerization Pathway?
;
_journal_issue                   26
_journal_name_full               Organometallics
_journal_page_first              6298
_journal_paper_doi               10.1021/om0507833
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C51 H80 Fe Li N3 O4.25'
_chemical_formula_weight         865.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 97.102(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6741(19)
_cell_length_b                   17.383(3)
_cell_length_c                   24.089(4)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    211(2)
_cell_measurement_theta_max      18.84
_cell_measurement_theta_min      1.45
_cell_volume                     5266.4(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      211(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0477
_diffrn_reflns_av_sigmaI/netI    0.0742
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21060
_diffrn_reflns_theta_full        18.84
_diffrn_reflns_theta_max         18.84
_diffrn_reflns_theta_min         1.45
_diffrn_standards_decay_%        <1
_exptl_absorpt_coefficient_mu    0.329
_exptl_absorpt_correction_T_max  0.9372
_exptl_absorpt_correction_T_min  0.8798
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   'SADABS, Bruker (2000)'
_exptl_crystal_colour            dk_red
_exptl_crystal_density_diffrn    1.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       blocks
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.050
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         8232
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0665
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.1129P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1626
_refine_ls_wR_factor_ref         0.1713
_reflns_number_gt                6968
_reflns_number_total             8232
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0507833si20050909_013404.cif
_cod_data_source_block           sg2328
_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_values 1715 2011-07-08 13:25:40Z adriana 

2026-02-27
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_weight         1731.94
_cod_original_formula_units_Z            2
_cod_original_cell_volume        5266.5(14)
_cod_original_sg_symbol_H-M      P2(1)
_cod_original_formula_sum        'C102 H160 Fe2 Li2 N6 O8.50'
_cod_database_code               4076199