Structural Basis for Unusually Long Wavelength Charge Transfer Transitions in Complexes [MCl(ECH2CH2NMe2)(PR3)] (E = Te, Se; M = Pt, Pd): Experimental Results and TD-DFT Calculations
Sandip Dey; Vimal K. Jain; Axel Knödler; Axel Klein; Wolfgang Kaim; Stanislav Záliš; Inorganic Chemistry 41 (2002) 2864–2870; doi:10.1021/ic011210v

data_4318020
_publ_contact_author
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    Prof. Dr. W. Kaim
    Institut f\"ur Anorganische Chemie
    Universit\"at Stuttgart
    Pfaffenwaldring 55
    D-70550 Stuttgart
    Germany
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_publ_contact_author_email       kaim@iac.uni-stuttgart.de
_publ_contact_author_fax         '049 711 685-4165'
_publ_contact_author_phone       '049 711 685-4240'
_publ_section_title
;
 Structural Basis for Unusually Long Wavelength Charge Transfer
 Transitions in Complexes [MCl(ECH2CH2NMe2)(PR3)] (E = Te, Se; M = Pt,
 Pd): Experimental Results and TD-DFT Calculations
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2864
_journal_page_last               2870
_journal_paper_doi               10.1021/ic011210v
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C10 H25 Cl N P Pt Se'
_chemical_formula_weight         499.78
_chemical_name_common
Dimethylaminoethylselenolato-chloro-(triethylphophine)platinum(II)
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6374(19)
_cell_length_b                   11.5216(16)
_cell_length_c                   13.917(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1545.3(4)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.862
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.29
_exptl_absorpt_coefficient_mu    11.687
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'lamina 0 0 1'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.080
_refine_diff_density_min         -2.054
_refine_diff_density_rms         0.206
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3801
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0642P)^2^+0.4003P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0986
_refine_ls_wR_factor_ref         0.1064
_reflns_number_gt                3293
_reflns_number_total             3801
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011210v_4.cif
_cod_data_source_block           xabs34
_cod_depositor_comments
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The following automatic conversions were performed:

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Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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