Substitution and Hydrogenation Reactions on Rhodium(I)-Ethylene Complexes of the Hydrotris(pyrazolyl)borate Ligands Tp' (Tp' = Tp, TpMe2)
M. Carmen Nicasio; Margarita Paneque; Pedro J. Pérez; Antonio Pizarro; Manuel L. Poveda; Luis Rey; Sabine Sirol; Soraya Taboada; Marianela Trujillo; Angeles Monge; Caridad Ruiz; Ernesto Carmona; Inorganic Chemistry 39 (2000) 180–188; doi:10.1021/ic990419u

data_4300023
_publ_contact_author
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        Angeles Monge
        Instituto de Ciencia de Materiales
        CSIC
        Campus de Cantoblanco
        28049 MADRID
        Spain
;
_publ_contact_author_email       nines@immrx1.icmm.csic.es
_publ_contact_author_fax         '34 1 372-0623'
_publ_contact_author_phone       '34 1 334-9025'
_publ_section_title
;
Substitution and Hydrogenation Reactions on Rhodium(I)-Ethylene Complexes
of the Hydrotris(pyrazolyl)borate Ligands Tp' (Tp' = Tp, TpMe2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              180
_journal_page_last               188
_journal_paper_doi               10.1021/ic990419u
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C21 H36 B N6 O2 P Rh'
_chemical_formula_weight         549.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 109.323(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.532(2)
_cell_length_b                   11.1955(11)
_cell_length_c                   13.7896(13)
_cell_measurement_temperature    298(2)
_cell_volume                     2554.1(5)
_computing_cell_refinement       'Siemens Saint'
_computing_data_collection       'Siemens Saint'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device       'Siemens Bruker Smart CCD'
_diffrn_measurement_method       '\w 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  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9344
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         2.20
_exptl_absorpt_coefficient_mu    0.760
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            ambar
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.786
_refine_ls_goodness_of_fit_obs   0.790
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         3642
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.786
_refine_ls_restrained_S_obs      0.790
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_obs          0.0420
_refine_ls_shift/esd_max         2.578
_refine_ls_shift/esd_mean        0.058
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1258
_refine_ls_wR_factor_obs         0.1039
_reflns_number_observed          2541
_reflns_number_total             3642
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^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^)+(0.1000P)^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_original_cell_volume        2554.1(4)
_cod_database_code               4300023