Conglomerate crystallization, chiral recognition and spin-crossover in a host‒guest complex consisting of FeIII complexes (host) and [Cr(ox)3]3− (guest)
Sunatsuki, Yukinari; Miyahara, Sho; Sasaki, Yuu; Suzuki, Takayoshi; Kojima, Masaaki; Matsumoto, Naohide; CrystEngComm 14 (2012) 6377–; doi:10.1039/c2ce25612f

data_7208709
_publ_section_title
;
 Conglomerate crystallization, chiral recognition and spin-crossover in a
 host--guest complex consisting of FeIII complexes (host) and
 [Cr(ox)3]3&#x2212; (guest)
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              6377
_journal_paper_doi               10.1039/c2ce25612f
_journal_volume                  14
_journal_year                    2012
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C21 H23.50 Cr0.50 Fe N10 O6.50'
_chemical_formula_sum            'C21 H23.5 Cr0.5 Fe N10 O6.5'
_chemical_formula_weight         601.82
_space_group_IT_number           150
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      150
_symmetry_space_group_name_Hall  'P 3 2"'
_symmetry_space_group_name_H-M   'P 3 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            2
_cell_length_a                   12.6333(5)
_cell_length_b                   12.6333(5)
_cell_length_c                   9.2580(4)
_cell_measurement_reflns_used    13448
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      3.23
_cell_volume                     1279.62(9)
_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  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 1.062
_diffrn_measured_fraction_theta_max 1.062
_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  0.0424
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17873
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.850
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             619.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.390
_refine_diff_density_min         -1.080
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881. 857 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.05(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1976
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1215P)^2^+0.3110P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                1526
_reflns_number_total             1976
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c2ce25612f.txt
_cod_data_source_block           070418
_cod_original_cell_volume        1279.63(9)
_cod_original_formula_sum        'C21 H23.50 Cr0.50 Fe N10 O6.50'
_cod_database_code               7208709