Synthesis and Reactivity of Rhodium(I) and Iridium(I) Chloride Complexes of a Trisphosphinine
Nicolas Mézailles; Narcis Avarvari; Louis Ricard; François Mathey; Pascal Le Floch; Inorganic Chemistry 37 (1998) 5313–5316; doi:10.1021/ic980353n

data_4323059
_publ_contact_author
;
    Louis Ricard,
    Labo DCPH,
    Ecole Polytechnique
    91128 Route de Palaiseau
    France
;
_publ_contact_author_email       louis.ricard@polytechnique.fr
_publ_contact_author_fax         01-69-33-39-90
_publ_contact_author_phone       01-69-33-45-72
_publ_section_title
;
 Synthesis and Reactivity of Rhodium(I) and Iridium(I) Chloride Complexes
 of a Trisphosphinine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5313
_journal_page_last               5316
_journal_paper_doi               10.1021/ic980353n
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         C54H55Si4P3Cl7Rh
_chemical_formula_sum            'C54 H55 Cl7 P3 Rh Si4'
_chemical_formula_weight         1260.38
_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'
_audit_creation_date             30-01-98
_cell_angle_alpha                93.04(2)
_cell_angle_beta                 99.09(2)
_cell_angle_gamma                101.66(2)
_cell_formula_units_Z            2
_cell_length_a                   12.038(1)
_cell_length_b                   13.098(1)
_cell_length_c                   18.079(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    123
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      16.0
_cell_volume                     2746.0(5)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      123
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16627
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        5
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.858
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.52
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.22
_refine_diff_density_max         3.748
_refine_diff_density_min         -0.598
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.359
_refine_ls_goodness_of_fit_ref   2.090
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     590
_refine_ls_number_reflns         14325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.050
_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.029
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.102
_refine_ls_wR_factor_ref         0.091
_reflns_number_gt                14325
_reflns_number_total             15745
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic980353n.cif
_cod_data_source_block           triphosRh
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2746(1)
_cod_original_formula_sum        C54H55Si4P3Cl7Rh
_cod_database_code               4323059