Does an Axial Propeller Shape on a Dirhodium(III,III) Core Affect Equatorial Ligand Chirality?
Doyle, Michael P.; Shabashov, Dmitry; Zhou, Lei; Zavalij, Peter Y.; Welch, Christopher; Pirzada, Zainab; Organometallics 30 (2011) 3619–; doi:10.1021/om2003078

data_4064746
_publ_section_title
;
 Does an Axial Propeller Shape on a Dirhodium(III,III) Core Affect
 Equatorial Ligand Chirality?
;
_journal_issue                   13
_journal_name_full               Organometallics
_journal_page_first              3619
_journal_paper_doi               10.1021/om2003078
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety
'[Rh2 (C7 H12 N O)4 (C6 H5)2], [Ag(C4 F7 O2)2]'
_chemical_formula_sum            'C46 H58 Ag2 F14 N4 O8 Rh2'
_chemical_formula_weight         1482.52
_chemical_name_common            'Dirhodium disilver complex'
_chemical_name_systematic
;
Dirhodium disilver complex
;
_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 & ZCIF'
_cell_angle_alpha                89.008(2)
_cell_angle_beta                 74.2910(10)
_cell_angle_gamma                68.7950(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9673(11)
_cell_length_b                   14.4165(13)
_cell_length_c                   17.0517(16)
_cell_measurement_reflns_used    11193
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.4
_cell_measurement_theta_min      2.5
_cell_volume                     2629.6(4)
_computing_cell_refinement       Apex2
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        Apex2
_computing_molecular_graphics    'XSHEL (Bruker, 2004)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 11.198
_diffrn_detector_type            'Bruker Smart Apex 2'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      610,610,610,524
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_measurement_specimen_support 'MiTeGen loop'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0221834
_diffrn_orient_matrix_UB_12      -0.0568996
_diffrn_orient_matrix_UB_13      0.0345111
_diffrn_orient_matrix_UB_21      -0.0761260
_diffrn_orient_matrix_UB_22      0.0374134
_diffrn_orient_matrix_UB_23      0.0455487
_diffrn_orient_matrix_UB_31      -0.0494930
_diffrn_orient_matrix_UB_32      -0.0307164
_diffrn_orient_matrix_UB_33      -0.0218133
_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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31039
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.05
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    1.455
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1472
_exptl_crystal_id                'Doyle/Sabasovs Ag-Rh2-complex 150K'
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         12068
_refine_ls_number_restraints     135
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0307
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.01P)^2^+4.72P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                9907
_reflns_number_total             12068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2003078_si_002.cif
_cod_data_source_block           2045
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4064746
_diffrn_measurement_frame_width-ccd -0.3
_diffrn_measurement_total_frames-ccd 2354
_diffrn_measurement_frame_time-ccd 30
_diffrn_measurement_total_time-ccd 23.5
_diffrn_detector_distance-ccd    5.000
_diffrn_measurement_frame_size-ccd 512