Key Factors Determining the Course of Methyl Iodide Oxidative Addition to Diamidonaphthalene-Bridged Diiridium(I) and Dirhodium(I) Complexes
M. Victoria Jiménez; Eduardo Sola; M. Angeles Egea; Aline Huet; Ana C. Francisco; Fernando J. Lahoz; Luis A. Oro; Inorganic Chemistry 39 (2000) 4868–4878; doi:10.1021/ic000497d

data_4321474
_publ_contact_author
;
  Dr. Fernando J. Lahoz
  Departamento de Qu\'imica Inorg\'anica
  Facultad de Ciencias
  Universidad de Zaragoza
  50009 Zaragoza, Spain
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_publ_contact_author_email       lahoz@posta.unizar.es
_publ_section_title
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 Key Factors Determining the Course of Methyl Iodide Oxidative Addition to
 Diamidonaphthalene-Bridged Diiridium(I) and Dirhodium(I) Complexes
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4868
_journal_page_last               4878
_journal_paper_doi               10.1021/ic000497d
_journal_volume                  39
_journal_year                    2000
_chemical_formula_moiety         'C30 H50 N2 O2 P2 Rh2'
_chemical_formula_sum            'C30 H50 N2 O2 P2 Rh2'
_chemical_formula_weight         738.48
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 101.049(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.8409(18)
_cell_length_b                   11.9065(12)
_cell_length_c                   15.8100(16)
_cell_measurement_reflns_used    79
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     3296.1(6)
_computing_cell_refinement       'XSCANS, Bruker'
_computing_data_collection       'XSCANS, Bruker SMART'
_computing_data_reduction        'SAINT program, v. 4.0 (Bruker 1995)'
_computing_molecular_graphics    'XP, SHELXTL v. 5 (Bruker 1994)'
_computing_publication_material  'CIFTAB (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.361
_diffrn_measured_fraction_theta_max 0.361
_diffrn_measurement_device_type  'Bruker SMART CCD diffractometer'
_diffrn_measurement_method       '\w rotations with narrow frames'
_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  0.0471
_diffrn_reflns_av_sigmaI/netI    0.0740
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5844
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.33
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_exptl_absorpt_coefficient_mu    1.126
_exptl_absorpt_correction_T_max  0.9153
_exptl_absorpt_correction_T_min  0.8061
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
' XPREP program of the SHELXTL package (Bruker, 1994)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.00080(9)
_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   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3100
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0661
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                2073
_reflns_number_total             3100
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000497d_2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0269P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321474