Dinuclear Rhodium and Iridium Complexes with Mixed Amido/Methoxo and Amido/Hydroxo Bridges
Cristina Tejel; Miguel A. Ciriano; Marta Bordonaba; José A. López; Fernando J. Lahoz; Luis A. Oro; Inorganic Chemistry 41 (2002) 2348–2355; doi:10.1021/ic0109952

data_4317923
_publ_contact_author_address
;
 Departamento de Qu\'imica Inorg\'anica - I.C.M.A.
 Facultad de Ciencias
 Universidad de Zaragoza - C.S.I.C.
 50009 Zaragoza, Spain
;
_publ_contact_author_email       lahoz@posta.unizar.es
_publ_contact_author_fax         '+34 976 761187'
_publ_contact_author_name        'Dr. Fernando J. Lahoz'
_publ_contact_author_phone       '+34 976 761147'
_publ_section_title
;
 Dinuclear Rhodium and Iridium Complexes with Mixed Amido/Methoxo and
 Amido/Hydroxo Bridges
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2348
_journal_page_last               2355
_journal_paper_doi               10.1021/ic0109952
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C26 H33 N O Rh2, C8 H13 O Rh, C4 H8 O'
_chemical_formula_sum            'C38 H54 N O3 Rh3'
_chemical_formula_weight         881.55
_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   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                105.480(2)
_cell_angle_beta                 90.307(2)
_cell_angle_gamma                109.288(2)
_cell_formula_units_Z            2
_cell_length_a                   10.1587(11)
_cell_length_b                   11.4766(12)
_cell_length_c                   16.4380(17)
_cell_measurement_reflns_used    2303
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.35
_cell_volume                     1734.0(3)
_computing_cell_refinement       'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_data_collection       'SMART v. 5.611 (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT+ v. 6.02 (Bruker AXS, 1999)'
_computing_molecular_graphics    'XP, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_publication_material  'XCIF, SHELXTL v. 6.10 (Bruker, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD system'
_diffrn_measurement_method       '\w rotations with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0791
_diffrn_reflns_av_sigmaI/netI    0.1222
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            20410
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.29
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  0.9293
_exptl_absorpt_correction_T_min  0.7240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; SADABS: Area-Detector Absorption Correction. Bruker-AXS

 within SAINT+ package, v. 6.02 (1999).

;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.798
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.884
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         7512
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      0.888
_refine_ls_R_factor_all          0.0956
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0352P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1032
_refine_ls_wR_factor_ref         0.1143
_reflns_number_gt                4438
_reflns_number_total             7512
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0109952_3.cif
_cod_data_source_block           compound7'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4317923