Dirhodium Formamidinate Compounds with Bidentate Nitrogen Chelating Ligands
Helen T. Chifotides; Kemal V. Catalan; Kim R. Dunbar; Inorganic Chemistry 42 (2003) 8739–8747; doi:10.1021/ic034737b

data_4312781
_publ_section_title
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 Dirhodium Formamidinate Compounds with Bidentate Nitrogen Chelating
 Ligands
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8739
_journal_page_last               8747
_journal_paper_doi               10.1021/ic034737b
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C56 H67 B2 F8 N9 O2 Rh2'
_chemical_formula_weight         1277.63
_chemical_name_common            '[Rh2(form)2(phen)(CH3CN)3][BF4]2.2C2H5OC2H5'
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                71.9480(10)
_cell_angle_beta                 73.6310(10)
_cell_angle_gamma                71.3800(10)
_cell_formula_units_Z            2
_cell_length_a                   12.6346(2)
_cell_length_b                   13.5872(2)
_cell_length_c                   19.0597(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2886.70(8)
_computing_cell_refinement       'SAINT (Bruker)'
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.869
_diffrn_measured_fraction_theta_max 0.869
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0167
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17779
_diffrn_reflns_theta_full        28.24
_diffrn_reflns_theta_max         28.24
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prismatic platelet'
_exptl_crystal_F_000             1308
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.251
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.00046(19)
_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   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         12408
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.101
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0835P)^2^+0.9189P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1309
_reflns_number_gt                9697
_reflns_number_total             12408
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034737bsi20030630_121512_4.cif
_cod_data_source_block           C:\Structures\Helen\compound4.CIF
_cod_depositor_comments
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The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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 
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_cod_database_code               4312781