(1-Ferrocenyl-4,4,4-trifluorobutane-1,3-dionato-κ^2^<i>O</i>,<i>O</i>)bis(triphenylphosphane)copper(I)
Rüffer, Tobias; Joubert, Chris C.; Buitendach, Blenerhassit E.; Swarts, Jannie C.; Jakob, Alexander; Lang, Heinrich; Acta Crystallographica Section E 67 (2011) m231–m232; doi:10.1107/S1600536811001796

data_2229211
_publ_section_title
;
 (1-Ferrocenyl-4,4,4-trifluorobutane-1,3-dionato-\k^2^<i>O</i>,<i>O</i>)bis(triphenylphosphane)copper(I)
;
_journal_coeditor_code           SI2308
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m231
_journal_page_last               m232
_journal_paper_doi               10.1107/S1600536811001796
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Cu Fe (C5 H5) (C9 H5 F3 O2) (C18 H15 P)2]'
_chemical_formula_moiety         'C50 H40 Cu F3 Fe O2 P2'
_chemical_formula_sum            'C50 H40 Cu F3 Fe O2 P2'
_chemical_formula_weight         911.15
_chemical_name_systematic
;
(1-Ferrocenyl-4,4,4-trifluorobutane-1,3-dionato-
\k^2^<i>O</i>,<i>O</i>)bis(triphenylphosphane)copper(I)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.2456(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.02755(13)
_cell_length_b                   16.8178(2)
_cell_length_c                   12.50787(14)
_cell_measurement_reflns_used    21328
_cell_measurement_temperature    120
_cell_measurement_theta_max      25.9988
_cell_measurement_theta_min      3.0116
_cell_volume                     2098.14(5)
_computing_cell_refinement
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2006)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2006)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Gemini S'
_diffrn_measurement_method       \w
_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  0.0148
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            21096
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  5
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.983
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.252
_refine_ls_abs_structure_details 'Flack (1983), 3945 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.010(6)
_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     532
_refine_ls_number_reflns         8248
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0231
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0348P)^2^+0.2178P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0501
_refine_ls_wR_factor_ref         0.0523
_reflns_number_gt                7761
_reflns_number_total             8248
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            si2308.cif
_cod_data_source_block           I
_cod_original_cell_volume        2098.15(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229211
_cod_database_fobs_code          2229211