Synthesis, characterization and structure of rhodium(I) carbonyl complexes with O,P-chelating 1′-(diphenylphosphino)ferrocenecarboxylate or P-monodentate 1′-(diphenylphosphino)ferrocenecarboxylic acid
Štěpnička, Petr; Císařová, Ivana; Journal of the Chemical Society, Dalton Transactions  (1998) 2807–; doi:10.1039/a803743d

data_7028010
_publ_section_title
;
 Synthesis, characterization and structure of rhodium(I) carbonyl
 complexes with O,P-chelating
 1&#x2032;-(diphenylphosphino)ferrocenecarboxylate or P-monodentate
 1&#x2032;-(diphenylphosphino)ferrocenecarboxylic acid
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2807
_journal_paper_doi               10.1039/a803743d
_journal_year                    1998
_chemical_formula_moiety         trans-[Rh(C23H18PO2Fe){P(C6H11)3}(CO)]
_chemical_formula_sum            'C42 H51 Fe O3 P2 Rh'
_chemical_formula_weight         824.53
_chemical_name_systematic
; 
 ? 
;
_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                96.690(11)
_cell_angle_beta                 101.283(10)
_cell_angle_gamma                94.459(12)
_cell_formula_units_Z            2
_cell_length_a                   9.9011(12)
_cell_length_b                   12.875(5)
_cell_length_c                   15.4270(18)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      12
_cell_volume                     1905.2(8)
_computing_cell_refinement       'CAD4-PC (Enraf-Nonius)'
_computing_data_collection       'CAD4-PC (Enraf-Nonius)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1990)'
_diffrn_ambient_temperature      150.0(1)
_diffrn_measurement_device_type  CAD4-MACHII
_diffrn_measurement_method       theta-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5963
_diffrn_reflns_theta_max         23.98
_diffrn_reflns_theta_min         1.36
_diffrn_standards_decay_%        4.7
_diffrn_standards_interval_time  '1 h'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.936
_exptl_absorpt_correction_type   'not corrected'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.687
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    'freely refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         5963
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0702P)^2^+2.4986P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1009
_reflns_number_gt                5377
_reflns_number_total             5963
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            D803743sup1.cif
_cod_data_source_block           muf
_cod_depositor_comments
;
The following automatic conversions were performed:
'_atom_site_symetry_multiplicity' tag replaced with
'_atom_site_symmetry_multiplicity'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7028010