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_4114713
_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            'C29 H44 Fe O P4'
_chemical_formula_weight         588.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 94.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.108(2)
_cell_length_b                   18.090(3)
_cell_length_c                   9.5260(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.55
_cell_measurement_theta_min      9.77
_cell_volume                     1564.9(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan (MSC, 1995)'
_computing_molecular_graphics    'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      294(2)
_diffrn_crystal_treatment
;
  inserted in a glass capillary
;
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w:2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2653
_diffrn_reflns_theta_full        65.06
_diffrn_reflns_theta_max         65.06
_diffrn_reflns_theta_min         4.66
_diffrn_standards_decay_%        3.859
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.938
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.740
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 \y scans (North, Phillps & Mathews, 1968)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.237
_refine_diff_density_max         0.423
_refine_diff_density_min         -0.442
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.498
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2650
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.515
_refine_ls_R_factor_all          0.1371
_refine_ls_R_factor_gt           0.0658
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0700P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1962
_reflns_number_gt                1539
_reflns_number_total             2653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja011105k_2.cif
_cod_data_source_block           ldf92
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_database_code               4114713