Structural Studies on the Stepwise Chelating Processes of Bidentate 2-(Aminomethyl)pyridine and Tridentate Bis(2-pyridylmethyl)amine toward an Acetate-Bridged Dirhodium(II) Center
Takashi Yoshimura; Keisuke Umakoshi; Yoichi Sasaki; Inorganic Chemistry 42 (2003) 7106–7115; doi:10.1021/ic030093w

data_4312362
_publ_contact_author_address
;
        Division of Chemistry
    Graduate School of Science
    Hokkaido University
    Kita-ku, Sapporo 060-0810
    Japan
;
_publ_contact_author_email       ' ysasaki@sci.hokudai.ac.jp '
_publ_contact_author_fax         ' +81-11-706-3817 '
_publ_contact_author_name        ' Prof. Yoichi Sasaki'
_publ_contact_author_phone       ' +81-11-706-3447 '
_publ_section_title
;
 Structural Studies on the Stepwise Chelating Processes of Bidentate
 2-(Aminomethyl)pyridine and Tridentate Bis(2-pyridylmethyl)amine toward
 an Acetate-Bridged Dirhodium(II) Center
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7106
_journal_page_last               7115
_journal_paper_doi               10.1021/ic030093w
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C28 H32 O4 N6 B2 F8 Rh2'
_chemical_formula_sum            'C28 H32 B2 F8 N6 O4 Rh2'
_chemical_formula_weight         896.02
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                80.55(1)
_cell_angle_beta                 82.25(1)
_cell_angle_gamma                88.41(1)
_cell_formula_units_Z            2
_cell_length_a                   10.672(1)
_cell_length_b                   12.441(2)
_cell_length_c                   12.915(2)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15.0
_cell_volume                     1676.0(4)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    Crystan
_computing_publication_material  Crystan
_computing_structure_refinement  Crystan
_computing_structure_solution    SIR92
_diffrn_measurement_device       'Mac Science MXC18'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.03589
_diffrn_orient_matrix_UB_12      0.06823
_diffrn_orient_matrix_UB_13      -0.04490
_diffrn_orient_matrix_UB_21      -0.04880
_diffrn_orient_matrix_UB_22      0.04432
_diffrn_orient_matrix_UB_23      0.04986
_diffrn_orient_matrix_UB_31      0.07262
_diffrn_orient_matrix_UB_32      -0.00455
_diffrn_orient_matrix_UB_33      0.04206
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10140
_diffrn_reflns_theta_max         28.83
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    1.776
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             892.0
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.72
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   2.431
_refine_ls_hydrogen_treatment    'H atoms riding with U(H) = 1.2Ueq(C)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8230
_refine_ls_R_factor_obs          0.049
_refine_ls_shift/esd_max         0.0998
_refine_ls_shift/esd_mean        0.0030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          8230
_reflns_number_total             8983
_reflns_observed_criterion       I_>_2.00_sigma(I)
_cod_data_source_file            ic030093w_4.cif
_cod_data_source_block           '_(Csisomer)-[Rh2(CH3COO)2(bpa)2](BF4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 52 times.

'_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.001F^2^]'
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^(F) +
0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1675.9(4)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C28 H32 O4 N6 B2 F8 Rh2'
_cod_database_code               4312362