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_4326950
_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         'C27 H45 Cl F6 Fe N9 P'
_chemical_formula_sum            'C27 H45 Cl F6 Fe N9 P'
_chemical_formula_weight         731.98
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_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.934(19)
_cell_angle_beta                 69.93(3)
_cell_angle_gamma                81.70(3)
_cell_formula_units_Z            2
_cell_length_a                   11.211(7)
_cell_length_b                   13.206(6)
_cell_length_c                   13.315(7)
_cell_measurement_reflns_used    10518
_cell_measurement_temperature    243
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.12
_cell_volume                     1832.2(18)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      243
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0221
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_description       block
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_exptl_crystal_size_max          0.708
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_exptl_crystal_size_min          0.392
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0245Fo^2^ + 1.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3338
_reflns_number_gt                4915
_reflns_number_total             8255
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic201993z_si_002_5.cif
_cod_data_source_block           HL(Bu)ClPF6250K
_cod_original_cell_volume        1832.2(17)
_cod_database_code               4326950