Unsymmetrical N-heterocyclic carbenes with a 1,1'-ferrocenediyl backbone.
Rittinghaus, Stefan; Färber, Christian; Bruhn, Clemens; Siemeling, Ulrich; Dalton transactions (Cambridge, England : 2003) 43 (2014) 3508–3520; doi:10.1039/c3dt52669k

data_7029191
_publ_section_title
;
 Unsymmetrical N-heterocyclic carbenes with a 1,1'-ferrocenediyl backbone.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3508
_journal_page_last               3520
_journal_paper_doi               10.1039/c3dt52669k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C34 H46 Cl Fe N2 Rh'
_chemical_formula_weight         676.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                81.088(10)
_cell_angle_beta                 82.726(11)
_cell_angle_gamma                76.040(11)
_cell_formula_units_Z            4
_cell_length_a                   11.7145(17)
_cell_length_b                   12.8372(17)
_cell_length_c                   21.686(3)
_cell_measurement_reflns_used    11836
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.89
_cell_measurement_theta_min      1.65
_cell_volume                     3113.1(8)
_computing_cell_refinement       'X-Area (Stoe & Cie. 2006)'
_computing_data_collection       'X-Area (Stoe & Cie. 2006)'
_computing_data_reduction        'X-Area (Stoe & Cie. 2006)'
_computing_molecular_graphics    'ORTEP3 win. (Farrugia 2008)'
_computing_publication_material  'PLATON (Spek 2011)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details      ' 196 frames, detector distance = 138 mm'
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1310
_diffrn_reflns_av_unetI/netI     0.1384
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            21217
_diffrn_reflns_theta_full        24.91
_diffrn_reflns_theta_max         24.91
_diffrn_reflns_theta_min         1.80
_diffrn_source
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_source_voltage           50
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.107
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'X-red ver. 1.31 (Stoe & Cie. 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         1.056
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     899
_refine_ls_number_reflns         10545
_refine_ls_number_restraints     907
_refine_ls_restrained_S_all      0.863
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1701P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2454
_refine_ls_wR_factor_ref         0.2738
_reflns_number_gt                5186
_reflns_number_total             10545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt52669k.txt
_cod_data_source_block           i1254-sr
_cod_original_cell_volume        3113.1(7)
_cod_database_code               7029191