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_4318019
_publ_contact_author
;
    Prof. Dr. W. Kaim
    Institut f\"ur Anorganische Chemie
    Universit\"at Stuttgart
    Pfaffenwaldring 55
    D-70550 Stuttgart
    Germany
;
_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
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 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            'C17 H23 Cl N P Pt Te'
_chemical_formula_weight         630.47
_chemical_name_common
;
Diphenylmethylphosphine chloro 2(N,N-dimethylamino)ethyltellurato platinum(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 106.70(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.682(2)
_cell_length_b                   13.499(3)
_cell_length_c                   12.926(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1952.4(8)
_computing_cell_refinement       'HKL Scalepack'
_computing_data_collection       'Collect (Nonius1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type
;
Nonius Kappa CCD
95mm CCD camera on \k-goniostat
;
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0496
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13907
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         6.85
_exptl_absorpt_coefficient_mu    8.866
_exptl_absorpt_correction_type   'numerical (HABITUS)'
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.790
_refine_diff_density_min         -1.149
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       0.00161(11)
_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   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0431P)^2^+8.1481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0788
_reflns_number_gt                1866
_reflns_number_total             1968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011210v_3.cif
_cod_data_source_block           ptte
_cod_depositor_comments
;
The following automatic conversions were performed:
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as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
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_cod_original_cell_volume        1952.6(7)
_cod_database_code               4318019