A study of the molecular and electronic structures of the indium(I) phospholyls [In(η5-P2C3But3)] and [In(η5-P3C2But2)] by X-ray diffraction, photoelectron spectroscopy and density functional theory
Guy K. B. Clentsmith; F. Geoffrey N. Cloke; Matthew D. Francis; Jennifer C. Green,; Peter B. Hitchcock; John F. Nixon; James L. Suter; David M. Vickers; J. Chem. Soc., Dalton Trans.  (2000) 1715–1721; doi:10.1039/b001793k

data_7009541
_publ_section_title
;
 A study of the molecular and electronic structures of the indium(I)
 phospholyls [In(\h5-P2C3But3)] and [In(\h5-P3C2But2)] by X-ray
 diffraction, photoelectron spectroscopy and density functional theory
;
_journal_issue                   11
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1715
_journal_page_last               1721
_journal_paper_doi               10.1039/b001793k
_journal_year                    2000
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C15 H27 In P2'
_chemical_formula_structural     'C15 H27 In P2'
_chemical_formula_sum            'C15 H27 In P2'
_chemical_formula_weight         384.13
_chemical_name_common            '[In(P2C3tBu3)]'
_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_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core2.1beta.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1beta3
_audit_creation_date             1999-08-20T10:14:47-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                112.48(4)
_cell_angle_beta                 93.13(5)
_cell_angle_gamma                90.09(5)
_cell_formula_units_Z            4
_cell_length_a                   6.144(4)
_cell_length_b                   11.233(6)
_cell_length_c                   13.461(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_measurement_wavelength     0.71073
_cell_volume                     856.9(9)
_computing_cell_refinement       'CAD4  (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4  (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
  x-axis points to radiation source
  the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.90141E-1
_diffrn_orient_matrix_UB_12      -0.81393E-1
_diffrn_orient_matrix_UB_13      -0.26259E-1
_diffrn_orient_matrix_UB_21      -0.4153E-2
_diffrn_orient_matrix_UB_22      0.4462E-2
_diffrn_orient_matrix_UB_23      0.75406E-1
_diffrn_orient_matrix_UB_31      -0.135825
_diffrn_orient_matrix_UB_32      0.51207E-1
_diffrn_orient_matrix_UB_33      0.9472E-2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.1045
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3022
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.02
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    3.1
_exptl_absorpt_correction_T_max  0.8368
_exptl_absorpt_correction_T_min  0.1925
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
        Walker, N. & Stuart, D (1983) Acta. Cryst. A39, 158-166
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.117
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.184
_refine_ls_extinction_coef       0.0005(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0682
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1542
_refine_ls_wR_factor_ref         0.1727
_reflns_number_gt                2082
_reflns_number_total             3022
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b001793k.txt
_cod_data_source_block           aug1599
_cod_original_cell_volume        856.8(8)
_cod_database_code               7009541
_exptl_absorpt_factor_mur        0.178
_diffrn_standards_decay_corr_max 1.043
_diffrn_standards_decay_corr_min 0.988