Synthesis, Structure, and Coordination Properties of 1,1′-Bis(bis(trifluoromethyl)phosphino)ferrocene, dfmpf
Velazco, Euclides J.; Caffyn, Andrew J. M.; Le Goff, Xavier F.; Ricard, Louis; Organometallics 27 (2008) 2402–; doi:10.1021/om701244b

data_4071084
_publ_section_title
;
 Synthesis, Structure, and Coordination Properties of
 1,1&#x2032;-Bis(bis(trifluoromethyl)phosphino)ferrocene, dfmpf
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2402
_journal_paper_doi               10.1021/om701244b
_journal_volume                  27
_journal_year                    2008
_chemical_formula_moiety         'C14 H8 Cl2 F12 Fe P2 Pt'
_chemical_formula_sum            'C14 H8 Cl2 F12 Fe P2 Pt'
_chemical_formula_weight         787.98
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.609(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.661(1)
_cell_length_b                   13.369(1)
_cell_length_c                   17.265(1)
_cell_measurement_reflns_used    5530
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      30.034
_cell_measurement_theta_min      0.998
_cell_volume                     2027.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0351
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19082
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         3.45
_exptl_absorpt_coefficient_mu    8.139
_exptl_absorpt_correction_T_max  0.3559
_exptl_absorpt_correction_T_min  0.2676
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         2.097
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00180(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5882
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0255
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0292P)^2^+0.2342P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                5148
_reflns_number_total             5882
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701244b-file001.cif
_cod_data_source_block           ev167
_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      'P21/c     '
_cod_database_code               4071084