Acetylide-Bridged Organometallic Oligomers via the Photochemical Metathesis of Methyl-Iron(II) Complexes
Leslie D. Field; Anthony J. Turnbull; Peter Turner; Journal of the American Chemical Society 124 (2002) 3692–3702; doi:10.1021/ja011105k

data_4114714
_publ_contact_author_address
;    
  School of Chemistry, University of Sydney, NSW, Australia.
;
_publ_contact_author_email       l.field@chem.usyd.edu.au
_publ_contact_author_fax         '+61 2 9351 6650'
_publ_contact_author_name        'Leslie D. Field'
_publ_contact_author_phone       '+61 2 9351 2060'
_publ_section_title
;
 Acetylide-Bridged Organometallic Oligomers via the Photochemical
 Metathesis of Methyl-Iron(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3692
_journal_page_last               3702
_journal_paper_doi               10.1021/ja011105k
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C21 H40 Fe P4'
_chemical_formula_weight         472.26
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 95.7320(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.1079(6)
_cell_length_b                   8.9040(6)
_cell_length_c                   30.985(2)
_cell_measurement_reflns_used    6616
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      0.0
_cell_volume                     2500.2(3)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        'SAINT and XPREP'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, et. al. 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            34101
_diffrn_reflns_theta_full        28.18
_diffrn_reflns_theta_max         28.18
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0.0
_diffrn_standards_number         75
_exptl_absorpt_coefficient_mu    0.863
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            'orange (brown ?)'
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_description       blade
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.084
_refine_diff_density_max         0.589
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0544
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0488P)^2^+2.6954P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1203
_refine_ls_wR_factor_ref         0.1378
_reflns_number_gt                4416
_reflns_number_total             5888
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011105k_3.cif
_cod_data_source_block           ldf99
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_database_code               4114714