Syntheses, Structures, and Properties of Some Piano-Stool Iron Acetylides Bearing a Functional Anthracenyl Group
Montigny, Frédéric de; Argouarch, Gilles; Roisnel, Thierry; Toupet, Loic; Lapinte, Claude; Lam, Sally Chan-Fung; Tao, Chi-Hang; Yam, Vivian Wing-Wah; Organometallics 27 (2008) 1912–; doi:10.1021/om701278e

data_4071123
_publ_section_title
;
 Syntheses, Structures, and Properties of Some Piano-Stool Iron Acetylides
 Bearing a Functional Anthracenyl Group
;
_journal_issue                   8
_journal_name_full               Organometallics
_journal_page_first              1912
_journal_paper_doi               10.1021/om701278e
_journal_volume                  27
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C52 H47 Br1 Fe1 P2'
_chemical_formula_sum            'C52 H47 Br Fe P2'
_chemical_formula_weight         869.6
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-11-06T18:01:50-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 104.6760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   28.4731(6)
_cell_length_b                   17.1844(3)
_cell_length_c                   21.2981(5)
_cell_measurement_reflns_used    10479
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.697
_cell_measurement_wavelength     0.71073
_cell_volume                     10081.0(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.172968E-1
_diffrn_orient_matrix_UB_12      0.502304E-1
_diffrn_orient_matrix_UB_13      -0.137067E-1
_diffrn_orient_matrix_UB_21      0.265315E-1
_diffrn_orient_matrix_UB_22      0.164725E-1
_diffrn_orient_matrix_UB_23      -0.201781E-1
_diffrn_orient_matrix_UB_31      -0.177477E-1
_diffrn_orient_matrix_UB_32      -0.243292E-1
_diffrn_orient_matrix_UB_33      -0.41961E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0468
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20189
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         2.37
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.185
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.666
_refine_diff_density_min         -0.866
_refine_diff_density_rms         0.173
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         10330
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1283
_refine_ls_R_factor_gt           0.0835
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1731P)^2^+3.5082P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2452
_refine_ls_wR_factor_ref         0.2826
_reflns_number_gt                6410
_reflns_number_total             10330
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701278e-file001.cif
_cod_data_source_block           renum
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4071123