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_7003898
_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         'C36 H46 Fe I In N2 O2'
_chemical_formula_sum            'C36 H46 Fe I In N2 O2'
_chemical_formula_weight         836.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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      2.3
_audit_creation_date             2005-01-07T15:13:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.284(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.4839(3)
_cell_length_b                   20.9025(3)
_cell_length_c                   20.2107(3)
_cell_measurement_reflns_used    46569
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      26.022
_cell_measurement_theta_min      3.395
_cell_measurement_wavelength     0.71073
_cell_volume                     7117.7(2)
_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-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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      0.131742E-1
_diffrn_orient_matrix_UB_12      -0.173105E-1
_diffrn_orient_matrix_UB_13      0.497548E-1
_diffrn_orient_matrix_UB_21      0.12135E-1
_diffrn_orient_matrix_UB_22      0.442638E-1
_diffrn_orient_matrix_UB_23      0.203787E-1
_diffrn_orient_matrix_UB_31      -0.565856E-1
_diffrn_orient_matrix_UB_32      0.54624E-2
_diffrn_orient_matrix_UB_33      -0.74613E-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  0.0891
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            97021
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         3.46
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    1.955
_exptl_absorpt_correction_T_max  0.6384
_exptl_absorpt_correction_T_min  0.5027
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3360
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         2.549
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     779
_refine_ls_number_reflns         13978
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0419
_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^)+(0.0400P)^2^+9.1989P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0967
_reflns_number_gt                9753
_reflns_number_total             13978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b801160e.txt
_cod_data_source_block           (1)-jan305
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7003898