Conformational isomers of extraordinary stability: carboxamidate-bridged dimetalloorganic compounds.
Xie, Jian-Hua; Zhou, Lei; Zavalij, Peter; Doyle, Michael P; Sun, Yinxin; Liu, Yang; Sun, Huai; Chemical communications (Cambridge, England) 34 (2009) 3005–3007; doi:10.1039/b904095a

data_7104470
_publ_section_title
;
 Conformational isomers of extraordinary stability:
 carboxamidate-bridged dimetalloorganic compounds.
;
_journal_issue                   21
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3005
_journal_page_last               3007
_journal_paper_doi               10.1039/b904095a
_journal_volume                  34
_journal_year                    2009
_chemical_formula_moiety         'C40 H58 N4 O4 Rh2, 2(C H2 Cl2)'
_chemical_formula_sum            'C42 H62 Cl4 N4 O4 Rh2'
_chemical_formula_weight         1034.58
_chemical_name_common            'Rh2 complex'
_chemical_name_systematic
;
Rh2 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                88.0671(4)
_cell_angle_beta                 65.9778(3)
_cell_angle_gamma                69.4042(4)
_cell_formula_units_Z            1
_cell_length_a                   10.0542(3)
_cell_length_b                   11.0233(3)
_cell_length_c                   11.6576(3)
_cell_measurement_reflns_used    21281
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      2.3
_cell_volume                     1095.59(5)
_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, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 11.198
_diffrn_detector_type            'Bruker Smart Apex II'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      366,366,366,366,720
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_measurement_specimen_support 'glass capillary'
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      0.0769525
_diffrn_orient_matrix_UB_12      0.0387287
_diffrn_orient_matrix_UB_13      -0.0017815
_diffrn_orient_matrix_UB_21      0.0518242
_diffrn_orient_matrix_UB_22      -0.0177729
_diffrn_orient_matrix_UB_23      -0.0945536
_diffrn_orient_matrix_UB_31      -0.0716557
_diffrn_orient_matrix_UB_32      0.0879345
_diffrn_orient_matrix_UB_33      -0.0048529
_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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22338
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.99
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.043
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       prism
_exptl_crystal_F_000             532
_exptl_crystal_id                'Doyle/Zhou Rh2hep4'
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.275
_refine_diff_density_max         0.721
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         6347
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0207
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_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^+1.091P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                6166
_reflns_number_total             6347
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904095a.txt
_cod_data_source_block           1701
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7104470
_diffrn_measurement_frame_width-ccd -0.5
_diffrn_measurement_total_frames-ccd 2184
_diffrn_measurement_frame_time-ccd 13
_diffrn_measurement_total_time-ccd 11.5
_diffrn_detector_distance-ccd    5.0000
_diffrn_measurement_frame_size-ccd 512