Dimensionality Control of Vapochromic Hydrogen-Bonded Proton-Transfer Assemblies Composed of a Bis(hydrazone)iron(II) Complex
Mee Chang; Atsushi Kobayashi; Kiyohiko Nakajima; Ho-Chol Chang; Masako Kato; Inorganic Chemistry 50 (2011) 8308–8317; doi:10.1021/ic2008396

data_4326049
_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
;
 Dimensionality Control of Vapochromic Hydrogen-Bonded Proton-Transfer
 Assemblies Composed of a Bis(hydrazone)iron(II) Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8308
_journal_page_last               8317
_journal_paper_doi               10.1021/ic2008396
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C56 H48 Cl2 Fe N6 O6 P2 '
_chemical_formula_sum            'C56 H48 Cl2 Fe N6 O6 P2'
_chemical_formula_weight         1089.73
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 105.730(3)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.990(6)
_cell_length_b                   17.096(7)
_cell_length_c                   22.592(9)
_cell_measurement_reflns_used    11888
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4829(4)
_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    SHELXS97
_diffrn_ambient_temperature      150.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.070
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37988
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.550
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             2256.00
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.24
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     671
_refine_ls_number_reflns         11046
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.1050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0968P)^2^+10.8250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                7734
_reflns_number_total             11046
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic2008396_si_002_5.cif
_cod_data_source_block           '__{[Fe(Hpbph)2](CA)}2CH3OH'
_cod_original_cell_volume        4829(3)
_cod_original_formula_sum        'C56 H48 Cl2 Fe N6 O6 P2 '
_cod_database_code               4326049