Iron(0) and Ruthenium(0) Complexes of Dinitrogen
Leslie D. Field; Ruth W. Guest; Khuong Q. Vuong; Scott J. Dalgarno; Paul Jensen; Inorganic Chemistry 48 (2009) 2246–2253; doi:10.1021/ic8019827

data_4301576
_publ_section_title
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Iron(0) and Ruthenium(0) Complexes of Dinitrogen
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2246
_journal_page_last               2253
_journal_paper_doi               10.1021/ic8019827
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety         'C24 H54 Cl P4 Ru, C24 H20 B'
_chemical_formula_sum            'C48 H74 B Cl P4 Ru'
_chemical_formula_weight         922.28
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.756(1)
_cell_angle_beta                 76.537(1)
_cell_angle_gamma                83.292(1)
_cell_formula_units_Z            4
_cell_length_a                   16.107(2)
_cell_length_b                   17.156(2)
_cell_length_c                   18.102(2)
_cell_measurement_reflns_used    7931
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.1865
_cell_measurement_theta_min      2.3661
_cell_volume                     4724.7(10)
_computing_cell_refinement       'SAINT Ver. 6.45  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.054 (Bruker-AXS, 1998)'
_computing_data_reduction        'SAINT Ver. 6.45'
_computing_molecular_graphics
;
X-Seed (Barbour, 2001), SHELXTL Ver. 6.14 (Bruker-AXS, 2003)
;
_computing_publication_material  'modiCIFer-12162005 (Guzei, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_crystal_treatment
;
attached with Exxon Paratone N, to a short length 
of fibre supported on a thin piece of copper wire 
inserted in a copper mounting pin.  The crystal was 
quenched in a cold nitrogen gas stream from an 
Oxford Cryosystems Cryostream. 
;
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       \w
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47304
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0.05
_diffrn_standards_number         336
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2004)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.821
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1040
_refine_ls_number_reflns         22021
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0454P)^2^+1.2243P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                17267
_reflns_number_total             22021
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic8019827_si_001_2.cif
_cod_data_source_block           ldf6pj21
_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_Hall     '-P 1        '
_cod_original_sg_symbol_H-M      'P -1        '
_cod_database_code               4301576