Chiral Crystal Structure of aP212121Kryptoracemate Iron(II) Complex with an Unsymmetric Azine Ligand and the Observation of Chiral Single Crystal Circular Dichroism
Sunatsuki, Yukinari; Fujita, Kunihiro; Maruyama, Hisashi; Suzuki, Takayoshi; Ishida, Hiroyuki; Kojima, Masaaki; Glaser, Robert; Crystal Growth & Design 14 (2014) 3692–; doi:10.1021/cg500635q

data_4511683
_publ_section_title
;
 Chiral Crystal Structure of aP212121Kryptoracemate Iron(II) Complex with
 an Unsymmetric Azine Ligand and the Observation of Chiral Single Crystal
 Circular Dichroism
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3692
_journal_paper_doi               10.1021/cg500635q
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C44 H50 F24 Fe2 N20 O3 P4'
_chemical_formula_sum            'C44 H50 F24 Fe2 N20 O3 P4'
_chemical_formula_weight         1598.56
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                90.0000
_cell_formula_units_Z            4
_cell_length_a                   9.2876(4)
_cell_length_b                   25.1207(9)
_cell_length_c                   25.9555(9)
_cell_measurement_reflns_used    50347
_cell_measurement_temperature    193
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      3.14
_cell_volume                     6055.7(4)
_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      193
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0356
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            59482
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.718
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3224.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.800
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6209 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.025(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     949
_refine_ls_number_reflns         13860
_refine_ls_number_restraints     4
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0775P)^2^+3.0608P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                12855
_reflns_number_total             13860
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg500635q_si_002.cif
_cod_data_source_block           080603m
_cod_depositor_comments          'Adding full bibliography for 4511683.cif.'
_cod_database_code               4511683