Synthesis of a One-Dimensional Metal-Dimer Assembled System with Interdimer Interaction, M2(dtp)4(M = Ni, Pd; dtp = Dithiopropionato)
Kobayashi, Atsushi; Kojima, Takahiko; Ikeda, Ryuichi; Kitagawa, Hiroshi; Inorganic Chemistry 45 (2006) 322–327; doi:10.1021/ic051387f

data_4331681
_publ_section_title
;
 Synthesis of a One-Dimensional Metal-Dimer Assembled System with
 Interdimer Interaction, M2(dtp)4(M = Ni, Pd; dtp = Dithiopropionato)
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              322
_journal_page_last               327
_journal_paper_doi               10.1021/ic051387f
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C6 H10 Ni S4 '
_chemical_formula_sum            'C6 H10 Ni S4'
_chemical_formula_weight         269.09
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      85
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.9440(13)
_cell_length_b                   12.9440(13)
_cell_length_c                   6.1728(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.4
_cell_volume                     1034.2(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1332
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -0.20
_diffrn_standards_interval_count 0
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.620
_exptl_absorpt_correction_T_max  0.770
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.728
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             552.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       0.003(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1191
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1334
_reflns_number_gt                971
_reflns_number_total             1293
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic051387fsup1.cif
_cod_data_source_block           '_3ni2dtp4.xtl_____________'
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C6 H10 Ni S4 '
_cod_database_code               4331681