Multiple Pathways for Dinitrogen Activation during the Reduction of an Fe Bis(iminepyridine) Complex
Jennifer Scott; Indu Vidyaratne; Ilia Korobkov; Sandro Gambarotta; Peter H. M. Budzelaar; Inorganic Chemistry 47 (2008) 896–911; doi:10.1021/ic701643d

data_4304190
_publ_section_title
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Multiple Pathways for Dinitrogen Activation during the Reduction of an Fe
Bis(iminepyridine) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              896
_journal_page_last               911
_journal_paper_doi               10.1021/ic701643d
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C51 H101 Fe N8 Na O2'
_chemical_formula_weight         1213.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.351(5)
_cell_angle_beta                 77.270(5)
_cell_angle_gamma                68.453(6)
_cell_formula_units_Z            2
_cell_length_a                   13.396(4)
_cell_length_b                   15.014(5)
_cell_length_c                   23.226(7)
_cell_measurement_reflns_used    408
_cell_measurement_temperature    206(2)
_cell_measurement_theta_max      23.26
_cell_measurement_theta_min      1.51
_cell_volume                     4089(2)
_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      206(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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
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_diffrn_reflns_av_sigmaI/netI    0.1335
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28590
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_T_max  1.
_exptl_absorpt_correction_T_min  .69
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark_green
_exptl_crystal_density_diffrn    0.986
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.40
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_refine_diff_density_min         -0.345
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+(0.1167P)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2030
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                6517
_reflns_number_total             11713
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701643d-file003_6.cif
_cod_data_source_block           complex_6_sg3sqz
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-Scan' changed
to 'multi-scan' 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 
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_cod_database_code               4304190