Organoiron compounds derived from the indium ‘carbene analogues’, [In{N(Ar)C(Me)}2CH] (Ar = dipp = 2,6-iPr2C6H3; = Mes = 2,4,6-Me3C6H2)
Hill, Michael S.; Hitchcock, Peter B.; Pongtavornpinyo, Ruti; Dalton Transactions  (2008) 2854–2860; doi:10.1039/b801160e

data_7003900
_publ_section_title
;
 Organoiron compounds derived from the indium &#x2018;carbene
 analogues&#x2019;, [In{N(Ar)C(Me)}2CH] (Ar = dipp = 2,6-iPr2C6H3; =
 Mes = 2,4,6-Me3C6H2)
;
_journal_issue                   21
_journal_name_full               'Dalton Transactions'
_journal_page_first              2854
_journal_page_last               2860
_journal_paper_doi               10.1039/b801160e
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety
'C20 H28 Fe2 I2 In2 O6 Si2, 2(C36 H46 Fe I In N2 O2)'
_chemical_formula_sum            'C92 H120 Fe4 I4 In4 N4 O10 Si2'
_chemical_formula_weight         2688.38
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2004-12-06T11:58:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.993(2)
_cell_angle_beta                 89.321(2)
_cell_angle_gamma                89.682(1)
_cell_formula_units_Z            1
_cell_length_a                   9.0644(3)
_cell_length_b                   17.2204(6)
_cell_length_c                   17.4463(5)
_cell_measurement_reflns_used    46700
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.733
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     2524.64(15)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.109017
_diffrn_orient_matrix_UB_12      -0.95174E-2
_diffrn_orient_matrix_UB_13      0.33677E-2
_diffrn_orient_matrix_UB_21      -0.62974E-2
_diffrn_orient_matrix_UB_22      0.283008E-1
_diffrn_orient_matrix_UB_23      -0.614597E-1
_diffrn_orient_matrix_UB_31      0.157591E-1
_diffrn_orient_matrix_UB_32      -0.550592E-1
_diffrn_orient_matrix_UB_33      -0.58208E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            42278
_diffrn_reflns_theta_full        26.73
_diffrn_reflns_theta_max         26.73
_diffrn_reflns_theta_min         3.4
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    2.755
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.6658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.254
_refine_diff_density_min         -1.47
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         10369
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+23.5871P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1094
_reflns_number_gt                7969
_reflns_number_total             10369
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801160e.txt
_cod_data_source_block           (3)-dec904
_cod_original_cell_volume        2524.64(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003900