Precursors to dinitrogen reduction: structures and reactivity of trans-[Fe(DMeOPrPE)2(η2-H2)H]+ and trans-[Fe(DMeOPrPE)2(N2)H]+
Crossland, Justin L.; Young, Douglas M.; Zakharov, Lev N.; Tyler, David R.; Dalton Transactions  (2009) 9253–; doi:10.1039/b911066f

data_7002662
_publ_section_title
;
 Precursors to dinitrogen reduction: structures and reactivity of
 trans-[Fe(DMeOPrPE)2(\h2-H2)H]+ and trans-[Fe(DMeOPrPE)2(N2)H]+
;
_journal_issue                   42
_journal_name_full               'Dalton Transactions'
_journal_page_first              9253
_journal_paper_doi               10.1039/b911066f
_journal_year                    2009
_chemical_formula_sum            'C60 H100 B Cl Fe O8 P4'
_chemical_formula_weight         1175.39
_chemical_name_systematic
;

?

;
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 94.0320(10)
_cell_angle_gamma                103.9340(10)
_cell_formula_units_Z            2
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_computing_cell_refinement       'Bruker SMART'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'CCD area detector'
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -20
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_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9508
_exptl_absorpt_correction_T_min  0.9161
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_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0423P)^2^+2.0635P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                9832
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b911066f.txt
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_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7002662