Isomerization of an Enantiomerically Pure Phosphorus-Bridged [1]Ferrocenophane
Khozeimeh Sarbisheh, Elaheh; Green, Jennifer C.; Müller, Jens; Organometallics  (2014) 140623081557009–; doi:10.1021/om500424m

data_4083725
_publ_section_title
;
 Isomerization of an Enantiomerically Pure Phosphorus-Bridged
 [1]Ferrocenophane
;
_journal_name_full               Organometallics
_journal_page_first              140623081557009
_journal_paper_doi               10.1021/om500424m
_journal_year                    2014
_chemical_formula_moiety         'C24 H37 Fe P'
_chemical_formula_sum            'C24 H37 Fe P'
_chemical_formula_weight         412.35
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 91.71(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.975(5)
_cell_length_b                   17.250(4)
_cell_length_c                   10.277(2)
_cell_measurement_reflns_used    76599
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.334
_cell_measurement_theta_min      0.790
_cell_volume                     4425.6(16)
_computing_cell_refinement
'<i>XDS</i> (Kabsch, W. Acta Cryst. D66, 125-132 (2010))'
_computing_data_collection
;<i>MXDC</i>, Macromolecular Crystallography Data Collector (Canadian 
Light Source, 2007)
;
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2008)'
_computing_molecular_graphics
; <i>CAMERON</i> (Watkin et al., 1993) &
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
;
_computing_structure_refinement  'SHELXL-2012 (Sheldrick, 2012)''
_computing_structure_solution    ' <i>SIR-2004</i> (Burla et al., 2005)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 13.8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type
; 300mm 16K Rayonix MX300 HE CCD detector with
  an ACCEL MD2 microdiffractometer and mini-kappa goniometer
;
_diffrn_measurement_method       'CCD rotation images, \w scans'
_diffrn_radiation_monochromator  'double crystal Si(111)'
_diffrn_radiation_source         'Beamline 08B1-1 at the CLS'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.68878
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            76599
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.410
_diffrn_reflns_theta_max         27.334
_diffrn_reflns_theta_min         0.790
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; XSCALE (Part of the XDS software; Kabsch, W. 
 Acta Cryst. D66, 125-132 (2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         10955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+3.1274P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0904
_refine_ls_wR_factor_ref         0.0930
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9752
_reflns_number_total             10955
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            om500424m_si_003.cif
_cod_data_source_block           ek0290
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        4425.5(16)
_cod_database_code               4083725
_shelx_estimated_absorpt_t_min   0.920
_shelx_estimated_absorpt_t_max   0.939
_shelxl_version_number           2012-9
_shelx_res_checksum              82102
_shelx_hkl_checksum              63575