Metallic molecular crystals containing chiral or racemic guest molecules
Lee Martin; Peter Day; Hiroki Akutsu; Jun-ichi Yamada; Shin'ichi Nakatsuji; William Clegg; Ross W. Harrington; Peter N. Horton; Michael B. Hursthouse; Paul McMillan; Steven Firth; CrystEngComm 9 (2007) 865–; doi:10.1039/b709558a

data_7203069
_publ_section_title
;
 Metallic molecular crystals containing chiral or racemic guest
 molecules
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              865
_journal_paper_doi               10.1039/b709558a
_journal_volume                  9
_journal_year                    2007
_chemical_formula_sum            'C54 H46 Fe N O13 S32'
_chemical_formula_weight         1998.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.050(2)
_cell_angle_beta                 86.294(2)
_cell_angle_gamma                66.254(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5456(6)
_cell_length_b                   11.1348(7)
_cell_length_c                   37.703(2)
_cell_measurement_reflns_used    7661
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.07
_cell_measurement_theta_min      2.30
_cell_volume                     3632.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX2 CCD diffractometer'
_diffrn_measurement_method       'thin-slice \w scans'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Daresbury SRS station 9.8'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6814
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0729
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            39313
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         29.14
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        10
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.977
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.827
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2038
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     996
_refine_ls_number_reflns         20844
_refine_ls_number_restraints     365
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.4017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                13671
_reflns_number_total             20844
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b709558a.txt
_cod_data_source_block           I
_cod_database_code               7203069