Gas-Phase Assembling of Dirhodium Units into a Novel Organometallic Ladder: Structural and DFT Study
Filatov, Alexander S.; Rogachev, Andrey Yu.; Petrukhina, Marina A.; Crystal Growth & Design 6 (2006) 1479–; doi:10.1021/cg060118c

data_4508720
_publ_section_title
;
 Gas-Phase Assembling of Dirhodium Units into a Novel Organometallic
 Ladder:&#x2009; Structural and DFT Study
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1479
_journal_paper_doi               10.1021/cg060118c
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety
;
 C24 H26, 2(C8 O8 F12 Rh2) 
;
_chemical_formula_sum            'C40 H26 F24 O16 Rh4'
_chemical_formula_weight         1630.25
_chemical_melting_point          ?
_chemical_name_systematic
; 
 ((eta2/eta2-(1,4-Bis(p-tolylethyl)benzene)-
 bis[tetra(mu2-trifluoroacetato-O,O')-dirhodium (II,II)]
;
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                98.8370(10)
_cell_angle_beta                 97.2080(10)
_cell_angle_gamma                103.3120(10)
_cell_formula_units_Z            1
_cell_length_a                   8.3981(4)
_cell_length_b                   8.6539(5)
_cell_length_c                   17.9261(9)
_cell_measurement_reflns_used    6870
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.20
_cell_measurement_theta_min      2.33
_cell_volume                     1235.10(11)
_computing_cell_refinement       'SMART, SAINT'
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-97
_computing_publication_material  'SHELXCIF-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.904
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '0.3 deg wide \w exposures'
_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  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10874
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.33
_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    1.473
_exptl_absorpt_correction_T_max  0.9571
_exptl_absorpt_correction_T_min  0.7571
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.192
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             790
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5548
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0460P)^2^+1.0105P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0770
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                4662
_reflns_number_total             5548
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg060118csup1.cif
_cod_data_source_block           (Rh2C8O8F12)2(C24H26)_(2)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

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 
;
_cod_database_code               4508720