Dirhodium Paddlewheel with Functionalized Carboxylate Bridges: New Building Block for Self-Assembly and Immobilization on Solid Support
D. Krishna Kumar; Alexander S. Filatov; Margaret Napier; Jinyu Sun; Evgeny V. Dikarev; Marina A. Petrukhina; Inorganic Chemistry 51 (2012) 4855–4861; doi:10.1021/ic300382j

data_4328993
_publ_contact_author_address
;
Department of Chemistry
University at Albany
1400 Washington ave
Albany NY 12222
USA
;
_publ_contact_author_email       mpetrukhina@albany.edu
_publ_contact_author_fax         518-442-3462
_publ_contact_author_name
;
Petrukhina, Marina 
;
_publ_contact_author_phone       518-442-4406
_publ_section_title
;
 Dirhodium Paddlewheel with Functionalized Carboxylate Bridges: New
 Building Block for Self-Assembly and Immobilization on Solid Support
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4855
_journal_page_last               4861
_journal_paper_doi               10.1021/ic300382j
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C46 H48 O18 Rh2, C6 H14'
_chemical_formula_sum            'C52 H62 O18 Rh2'
_chemical_formula_weight         1180.84
_chemical_name_systematic
; 
 tetra-(4-ethoxycarbonyl benzoate)-
 bis-acetone- dirhodium (II,II),hexane solvate
;
_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                 94.940(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8635(13)
_cell_length_b                   13.1392(17)
_cell_length_c                   20.333(3)
_cell_measurement_reflns_used    7804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      2.38
_cell_measurement_theta_min      28.27
_cell_volume                     2625.3(6)
_computing_cell_refinement       'SAINT Ver. 6.22  (Bruker-AXS, 2003)'
_computing_data_collection       'SMART Ver. 5.622 (Bruker-AXS, 2003)'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.14'
_computing_publication_material  'SHELXTL Ver. 6.14'
_computing_structure_refinement  'SHELXTL Ver. 6.14'
_computing_structure_solution    'SHELXTL Ver. 6.14 (Bruker-AXS, 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '0.30\% \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  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19722
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count na
_diffrn_standards_interval_time  na
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.701
_exptl_absorpt_correction_T_max  0.9725
_exptl_absorpt_correction_T_min  0.8725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_description       needle
_exptl_crystal_F_000             1216
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0432P)^2^+1.6725P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                4719
_reflns_number_total             5151
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300382j_si_002_2.cif
_cod_data_source_block           {[Rh2(C10H9O4)4(C3H6O)2](C6H14)}
_cod_original_cell_volume        2625.4(6)
_cod_database_code               4328993