Synthesis, transition metal chemistry and catalytic reactions of ferrocenylbis(phosphonite), [Fe{C5H4P(OC6H3(OMe-o)(C3H5-p))2}2].
Rao, Sowmya; Mague, Joel T.; Balakrishna, Maravanji S.; Dalton transactions (Cambridge, England : 2003) 42 (2013) 11695–11708; doi:10.1039/c3dt50995h

data_7023200
_publ_section_title
;
 Synthesis, transition metal chemistry and catalytic reactions of
 ferrocenylbis(phosphonite), [Fe{C5H4P(OC6H3(OMe-o)(C3H5-p))2}2].
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11695
_journal_page_last               11708
_journal_paper_doi               10.1039/c3dt50995h
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C70 H80 Cl4 Fe O8 P2 Ru2'
_chemical_formula_sum            'C70 H80 Cl4 Fe O8 P2 Ru2'
_chemical_formula_weight         1511.07
_chemical_name_systematic
;
Bis{\h^5^-[bis(2-methoxy-4-(3-propenyl)(dichloro(\h^6^-
(4-(2-propyl)toluene)ruthenium(II)phosphino]cylopentadienyl}
iron(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                78.967(3)
_cell_angle_beta                 86.074(3)
_cell_angle_gamma                84.913(3)
_cell_formula_units_Z            2
_cell_length_a                   13.320(3)
_cell_length_b                   14.572(3)
_cell_length_c                   19.016(4)
_cell_measurement_reflns_used    4626
_cell_measurement_temperature    195(2)
_cell_measurement_theta_max      26.79
_cell_measurement_theta_min      2.35
_cell_volume                     3603.5(13)
_computing_cell_refinement       'Bruker SAINT (Bruker-AXS 2009a)'
_computing_data_collection       'Bruker APEX2 (Bruker-AXS, 2009)'
_computing_data_reduction        'Bruker SAINT (Bruker-AXS 2009a)'
_computing_molecular_graphics    'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_publication_material  'Bruker SHELXTL(Bruker-AXS 2008)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      195(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70854
_diffrn_reflns_theta_full        26.87
_diffrn_reflns_theta_max         26.87
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.9425
_exptl_absorpt_correction_T_min  0.6956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008a)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Slab
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.179
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         15313
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+5.9787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                10241
_reflns_number_total             15313
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt50995h.txt
_cod_data_source_block           msb424_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        3603.6(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7023200