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_4312778
_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            'C49 H53 B2 F8 N9 O Rh2'
_chemical_formula_weight         1163.44
_chemical_name_common            '[Rh2(form)2(bpy)(CH3CN)3][BF4]2.(CH3)2CO'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 101.0440(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5856(2)
_cell_length_b                   18.0420(2)
_cell_length_c                   21.4791(3)
_cell_measurement_temperature    173(2)
_cell_volume                     5167.27(12)
_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 0.880
_diffrn_measured_fraction_theta_max 0.880
_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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0947
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            26852
_diffrn_reflns_theta_full        27.66
_diffrn_reflns_theta_max         27.66
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.713
_exptl_absorpt_correction_T_max  0.8092
_exptl_absorpt_correction_T_min  0.7684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.00012(4)
_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   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     733
_refine_ls_number_reflns         10600
_refine_ls_number_restraints     164
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0531
_refine_ls_shift/su_max          0.204
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0463P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1096
_reflns_number_gt                6770
_reflns_number_total             10600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034737bsi20030630_121512_1.cif
_cod_data_source_block           C:\Structures\Helen\Kemal\kvc16\Compound2a.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               4312778