Synthesis, reactivity and molecular structure of phosphino tetramethyl cyclopentadienyl complex (η5: η1-C5Me4CH2PPh2)Re(CO)2
Godoy, Fernando; Klahn, A. Hugo; Oelckers, Beatriz; Garland, María Teresa; Ibáñez, Andres; Perutz, Robin N.; Dalton Transactions  (2009) 3044–3051; doi:10.1039/b820751h

data_7001009
_publ_section_title
;
 Synthesis, reactivity and molecular structure of phosphino tetramethyl
 cyclopentadienyl complex (\h5: \h1-C5Me4CH2PPh2)Re(CO)2
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              3044
_journal_page_last               3051
_journal_paper_doi               10.1039/b820751h
_journal_year                    2009
_chemical_formula_moiety         'C23 H24 I2 O P Re'
_chemical_formula_sum            'C23 H24 I2 O P Re'
_chemical_formula_weight         787.39
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-09-21 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.464(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.1360(15)
_cell_length_b                   8.7980(8)
_cell_length_c                   17.9659(17)
_cell_measurement_reflns_used    990
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.70
_cell_measurement_theta_min      2.332
_cell_volume                     2326.7(4)
_computing_cell_refinement       'SAINT-NT (Bruker, 2000 )'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 2000 )'
_computing_molecular_graphics    'SHELXTL-NT (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL-NT (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_device_type  'Bruker CCD area detector'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0811
_diffrn_reflns_av_sigmaI/netI    0.0844
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16711
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.10
_diffrn_reflns_theta_min         2.01
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    7.957
_exptl_absorpt_correction_T_max  0.62
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS in SAINT-NT (Bruker, 2002)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.248
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plates
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.690
_refine_diff_density_min         -1.097
_refine_diff_density_rms         0.223
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5271
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0561
_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^)+(0.0397P)^2^+4.9482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                3766
_reflns_number_total             5271
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b820751h.txt
_cod_data_source_block           6a
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7001009