Synthesis of Metal-Hydrazone Complexes and Vapochromic Behavior of Their Hydrogen-Bonded Proton-Transfer Assemblies
Atsushi Kobayashi; Masa-aki Dosen; Mee Chang; Kiyohiko Nakajima; Shin-ichiro Noro; Masako Kato; Journal of the American Chemical Society 132 (2010) 15286–15298; doi:10.1021/ja1063444

data_4103399
_publ_contact_author_email       akoba@sci.hokudai.ac.jp
_publ_contact_author_fax         +81-11-706-3447
_publ_contact_author_name        'Atsushi Kobayashi'
_publ_contact_author_phone       +81-11-706-3819
_publ_section_title
;
 Synthesis of Metal-Hydrazone Complexes and Vapochromic Behavior of Their
 Hydrogen-Bonded Proton-Transfer Assemblies
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              15286
_journal_page_last               15298
_journal_paper_doi               10.1021/ja1063444
_journal_volume                  132
_journal_year                    2010
_chemical_formula_moiety         'C32 H26 Br4 N6 O4 Pd2 S2 '
_chemical_formula_sum            'C32 H26 Br4 N6 O4 Pd2 S2'
_chemical_formula_weight         1155.13
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             2010-06-03
_audit_creation_method           'by CrystalStructure 3.8'
_cell_angle_alpha                90.0000
_cell_angle_beta                 117.6190(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   40.66(2)
_cell_length_b                   8.883(4)
_cell_length_c                   21.737(11)
_cell_measurement_reflns_used    10205
_cell_measurement_temperature    250.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6956(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR2004
_diffrn_ambient_temperature      250.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            25536
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    5.812
_exptl_absorpt_correction_T_max  0.418
_exptl_absorpt_correction_T_min  0.269
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             4448.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.07
_refine_diff_density_min         -0.85
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7903
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0448P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1079
_reflns_number_gt                5990
_reflns_number_total             7903
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja1063444_si_008.cif
_cod_data_source_block           '__Complex6_[PdBr(Hmtbhp)]2(BA)-250K'
_cod_original_cell_volume        6957(6)
_cod_original_formula_sum        'C32 H26 Br4 N6 O4 Pd2 S2 '
_cod_database_code               4103399