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_7104468
_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         'C32 H54 N6 O4 Rh2, B F4, 2(C2 H3 N)'
_chemical_formula_sum            'C36 H60 B F4 N8 O4 Rh2'
_chemical_formula_weight         961.55
_chemical_name_common            Rh2-complex
_chemical_name_systematic
;
Rh2-complex
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90.00
_cell_angle_beta                 103.4465(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.381(2)
_cell_length_b                   7.1609(6)
_cell_length_c                   24.440(2)
_cell_measurement_reflns_used    8249
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      30.7
_cell_measurement_theta_min      2.7
_cell_volume                     4150.0(6)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      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      -0.0407392
_diffrn_orient_matrix_UB_12      0.0350636
_diffrn_orient_matrix_UB_13      -0.0120117
_diffrn_orient_matrix_UB_21      -0.0026063
_diffrn_orient_matrix_UB_22      -0.0641292
_diffrn_orient_matrix_UB_23      -0.0368613
_diffrn_orient_matrix_UB_31      -0.0105821
_diffrn_orient_matrix_UB_32      -0.1189938
_diffrn_orient_matrix_UB_33      0.0163348
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19810
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.71
_diffrn_source_current           30.00
_diffrn_source_voltage           50.00
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.861
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    not-measured
_exptl_crystal_description       needle
_exptl_crystal_F_000             1980
_exptl_crystal_id                'Doyle/Zhou Rh2 + 8 member ring + CH3CN'
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.025
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0314
_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^)+(0.015P)^2^+25.946P], P=(max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0650
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                3296
_reflns_number_total             3653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904095a.txt
_cod_data_source_block           1710
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2/c
_cod_database_code               7104468
_diffrn_measurement_frame_width-ccd -0.5
_diffrn_measurement_total_frames-ccd 1818
_diffrn_measurement_frame_time-ccd 40
_diffrn_measurement_total_time-ccd 23.2
_diffrn_detector_distance-ccd    5.0000
_diffrn_measurement_frame_size-ccd 512