Metal-Metal Bonding in Tetracyanometalates (M = PtII, PdII, NiII) of Monovalent Thallium. Crystallographic and Spectroscopic Characterization of the New Compounds Tl2Ni(CN)4 and Tl2Pd(CN)4
Mikhail Maliarik; Jeffrey K. Nagle; Andrey Ilyukhin; Elena Murashova; János Mink; Mikhail Skripkin; Julius Glaser; Margit Kovacs; Attila Horváth; Inorganic Chemistry 46 (2007) 4642–4653; doi:10.1021/ic062092k

data_4307615
_publ_contact_author_address
;IFM-Department of Chemistry
Link\"oping University
SE-581 83 Link\"oping
Sweden.
;
_publ_contact_author_email       misha@ifm.liu.se
_publ_contact_author_name        'Dr. Mikhail Maliarik'
_publ_section_title
;
Metal-Metal Bonding in Tetracyanometalates (M = PtII, PdII, NiII) of
Monovalent Thallium. Crystallographic and Spectroscopic Characterization of
the New Compounds Tl2Ni(CN)4 and Tl2Pd(CN)4
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4642
_journal_page_last               4653
_journal_paper_doi               10.1021/ic062092k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C4 N4 Ni Tl2'
_chemical_formula_sum            'C4 N4 Ni Tl2'
_chemical_formula_weight         571.53
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.154(2)
_cell_length_b                   7.2820(10)
_cell_length_c                   9.396(3)
_cell_measurement_temperature    293(2)
_cell_volume                     408.0(2)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Enraf Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0369
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2221
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         3.58
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    41.611
_exptl_absorpt_correction_T_max  .121
_exptl_absorpt_correction_T_min  .050
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'Semi-empirical (Blessing, 1995)'
_exptl_crystal_colour            'bright yellow-orange '
_exptl_crystal_density_diffrn    4.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             484
_exptl_crystal_size_max          .12
_exptl_crystal_size_mid          .10
_exptl_crystal_size_min          .08
_refine_diff_density_max         3.219
_refine_diff_density_min         -2.301
_refine_diff_density_rms         0.467
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_matrix_type           full
_refine_ls_number_parameters     52
_refine_ls_number_reflns         886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                871
_reflns_number_total             1186
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic062092k_si_1.cif
_cod_data_source_block           Tl-Ni
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        408.04(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4307615