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_4071125
_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         'C53 H47 Fe1 N1 P2, 0.5(C H2 Cl2), P F6'
_chemical_formula_sum            'C53.5 H48 Cl F6 Fe N P3'
_chemical_formula_weight         1003.14
_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_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             2006-01-25T18:19:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                78.586(3)
_cell_angle_beta                 73.714(3)
_cell_angle_gamma                82.375(2)
_cell_formula_units_Z            4
_cell_length_a                   13.9630(9)
_cell_length_b                   17.8162(12)
_cell_length_c                   20.8505(17)
_cell_measurement_reflns_used    11091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      2.546
_cell_measurement_wavelength     0.71073
_cell_volume                     4863.9(6)
_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    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.88
_diffrn_measured_fraction_theta_max 0.88
_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      0.369889E-1
_diffrn_orient_matrix_UB_12      0.469631E-1
_diffrn_orient_matrix_UB_13      -0.207358E-1
_diffrn_orient_matrix_UB_21      -0.435249E-1
_diffrn_orient_matrix_UB_22      0.274428E-1
_diffrn_orient_matrix_UB_23      0.366188E-1
_diffrn_orient_matrix_UB_31      0.483949E-1
_diffrn_orient_matrix_UB_32      -0.185049E-1
_diffrn_orient_matrix_UB_33      0.282658E-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  0.0548
_diffrn_reflns_av_unetI/netI     0.1253
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            25327
_diffrn_reflns_theta_full        26.83
_diffrn_reflns_theta_max         26.83
_diffrn_reflns_theta_min         2.87
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.659
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1189
_refine_ls_number_reflns         18395
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.2109
_refine_ls_R_factor_gt           0.0922
_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^)+(0.1328P)^2^+5.0981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2285
_refine_ls_wR_factor_ref         0.3183
_reflns_number_gt                7750
_reflns_number_total             18395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701278e-file003.cif
_cod_data_source_block           num
_cod_depositor_comments
;

2026-02-26
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C107 H96 Cl2 F12 Fe2 N2 P6'
_cod_original_formula_weight         2006.28
_cod_original_formula_moiety         '2(C53 H47 Fe1 N1 P2), C1 H2 Cl2, 2(P1 F6)'
_cod_original_formula_units_Z            2
_cod_database_code               4071125