Effect of an In-Plane Ligand on the Electronic Structures of Bromo-Bridged Nano-Wire Ni-Pd Mixed-Metal Complexes, [Ni1-xPdx(bn)2Br]Br2 (bn = 2S,3S-Diaminobutane)
Mari Sasaki; Hashen Wu; Daisuke Kawakami; Shinya Takaishi; Takashi Kajiwara; Hitoshi Miyasaka; Brian K. Breedlove; Masahiro Yamashita; Hideo Kishida; Hiroyuki Matsuzaki; Hiroshi Okamoto; Hisaaki Tanaka; Shinichi Kuroda; Inorganic Chemistry 48 (2009) 7446–7451; doi:10.1021/ic901067z

data_4302884
_publ_section_title
;
Effect of an In-Plane Ligand on the Electronic Structures of Bromo-Bridged
Nano-Wire Ni-Pd Mixed-Metal Complexes, [Ni1-xPdx(bn)2Br]Br2 (bn =
2S,3S-Diaminobutane)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7446
_journal_page_last               7451
_journal_paper_doi               10.1021/ic901067z
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C8 H24 Br3 N4 Pd'
_chemical_formula_weight         542.43
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 101.277(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.111(2)
_cell_length_b                   5.2639(6)
_cell_length_c                   7.0475(8)
_cell_measurement_temperature    100(2)
_cell_volume                     768.04(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7610
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    9.001
_exptl_absorpt_correction_T_max  0.8622
_exptl_absorpt_correction_T_min  0.4469
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    2.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             518
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.709
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.193
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.034(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1763
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0544P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                1666
_reflns_number_total             1763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901067z_si_001.cif
_cod_data_source_block           pdbnd4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        768.05(15)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               4302884