A Hydrogen Bond Motif Giving a Variety of Supramolecular Assembly Structures and Spin-Crossover Behaviors
Koshiro Nishi; Naohide Matsumoto; Seiichiro Iijima; Malcolm A. Halcrow; Yukinari Sunatsuki; Masaaki Kojima; Inorganic Chemistry 50 (2011) 11303–11305; doi:10.1021/ic201993z

data_4326948
_publ_contact_author_email       naohide@aster.sci.kumamoto-u.ac.jp
_publ_contact_author_fax         +81-96-342-3390
_publ_contact_author_name        'Naohide Matsumoto'
_publ_contact_author_phone       +81-96-342-3390
_publ_section_title
;
 A Hydrogen Bond Motif Giving a Variety of Supramolecular Assembly
 Structures and Spin-Crossover Behaviors
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11303
_journal_page_last               11305
_journal_paper_doi               10.1021/ic201993z
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C21 H33 Cl F6 Fe N9 P '
_chemical_formula_sum            'C21 H33 Cl F6 Fe N9 P'
_chemical_formula_weight         647.82
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 108.029(19)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.846(6)
_cell_length_b                   16.512(8)
_cell_length_c                   17.956(9)
_cell_measurement_reflns_used    13806
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     3058(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28882
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.696
_exptl_absorpt_correction_T_max  0.795
_exptl_absorpt_correction_T_min  0.328
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_description       block
_exptl_crystal_F_000             1336.00
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.73
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6982
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0011Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                2520
_reflns_number_total             6982
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic201993z_si_002_3.cif
_cod_data_source_block           '_HLCH2CH3PF6'
_cod_original_formula_sum        'C21 H33 Cl F6 Fe N9 P '
_cod_database_code               4326948