Chiral-at-Metal Compounds [CpFe(Prophos)L] (L = Cl, I, CN), [CpFe(Prophos)CO]X (X = I, PF6), and [IndFe(Prophos)CO]I
Brunner, Henri; Ike, Hayato; Muschiol, Manfred; Tsuno, Takashi; Umegaki, Naohisa; Zabel, Manfred; Organometallics 30 (2011) 414–; doi:10.1021/om100276t

data_4063623
_publ_section_title
;
 Chiral-at-Metal Compounds [CpFe(Prophos)L] (L = Cl, I, CN),
 [CpFe(Prophos)CO]X (X = I, PF6), and [IndFe(Prophos)CO]I
;
_journal_issue                   3
_journal_name_full               Organometallics
_journal_page_first              414
_journal_paper_doi               10.1021/om100276t
_journal_volume                  30
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C32 H31 Fe I P2, C H2 Cl2'
_chemical_formula_sum            'C33 H33 Cl2 Fe I P2'
_chemical_formula_weight         745.18
_chemical_name_systematic        ?
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 96.0172(16)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.42524(17)
_cell_length_b                   11.1501(2)
_cell_length_c                   12.5399(2)
_cell_measurement_reflns_used    2736
_cell_measurement_temperature    123
_cell_measurement_theta_max      62.0469
_cell_measurement_theta_min      3.5375
_cell_volume                     1588.69(5)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-05-2006 CrysAlis171 .NET)
;
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.5431
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6077
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        62.26
_diffrn_reflns_theta_max         62.26
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    14.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.8 (release 12-01-2007 CrysAlis171 .NET)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            turquoise
_exptl_crystal_density_diffrn    1.557
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             748
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.149
_refine_diff_density_min         -1.158
_refine_diff_density_rms         0.223
_refine_ls_abs_structure_details 'Flack (1983), 1345 Friedel pairs'
_refine_ls_abs_structure_Flack   0.011(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         3962
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1360P)^2^]         where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1947
_refine_ls_wR_factor_ref         0.2016
_reflns_number_gt                2984
_reflns_number_total             3962
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om100276t_si_003.cif
_cod_data_source_block           (R-Fe,R-C)[CpFe(Prophos)I]CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4063623