A mononuclear indium(i) carbene analogue
Hill, Michael S.; Hitchcock, Peter B.; Chemical Communications  (2004) 1818–1819; doi:10.1039/b406017b

data_7111335
_publ_section_title
;
 A mononuclear indium(i) carbene analogue
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1818
_journal_page_last               1819
_journal_paper_doi               10.1039/b406017b
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H41 In1 N2'
_chemical_formula_sum            'C29 H41 In N2'
_chemical_formula_weight         532.46
_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      2.2
_audit_creation_date             2004-03-17T10:46:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 105.421(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5576(4)
_cell_length_b                   16.0978(7)
_cell_length_c                   14.1307(5)
_cell_measurement_reflns_used    15159
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      3.705
_cell_measurement_wavelength     0.71073
_cell_volume                     2753.68(18)
_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 0.991
_diffrn_measured_fraction_theta_max 0.991
_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      0.470833E-1
_diffrn_orient_matrix_UB_12      -0.434767E-1
_diffrn_orient_matrix_UB_13      0.415893E-1
_diffrn_orient_matrix_UB_21      -0.625694E-1
_diffrn_orient_matrix_UB_22      -0.151867E-1
_diffrn_orient_matrix_UB_23      0.280587E-1
_diffrn_orient_matrix_UB_31      -0.263084E-1
_diffrn_orient_matrix_UB_32      -0.416902E-1
_diffrn_orient_matrix_UB_33      -0.535926E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            19376
_diffrn_reflns_theta_full        24.94
_diffrn_reflns_theta_max         24.94
_diffrn_reflns_theta_min         3.86
_diffrn_source                   'Enraf Nonius FR590'
_exptl_absorpt_coefficient_mu    0.876
_exptl_absorpt_correction_T_max  0.9355
_exptl_absorpt_correction_T_min  0.8858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.061
_refine_ls_R_factor_gt           0.0381
_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^)+(0.0493P)^2^+2.6314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.099
_reflns_number_gt                3674
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b406017bsup1.cif
_cod_data_source_block           mar1404
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C29 H41 In1 N2'
_cod_database_code               7111335