A Remarkable CoIIIMnIIAgI Heterometallic Aggregate with L-Cysteinate That Accommodates Chiral Cobalt(III) Octahedra in a 1D Channel
Takashi Aridomi; Masakazu Hirotsu; Takashi Yoshimura; Tatsuya Kawamoto; Takumi Konno; Chemistry Letters 34 (2005) 770–; doi:10.1246/cl.2005.770

data_8000060
_publ_contact_author
;
      Takumi Konno
   Department of Chemistry, Graduate School of Science, Osaka University,
Toyonaka, Osaka, 560-0043, Japan
;
_publ_section_title
;
 A Remarkable CoIIIMnIIAgI Heterometallic Aggregate with L-Cysteinate
 That Accommodates Chiral Cobalt(III) Octahedra in a 1D Channel
;
_journal_issue                   6
_journal_name_full               'Chemistry Letters'
_journal_page_first              770
_journal_paper_doi               10.1246/cl.2005.770
_journal_volume                  34
_journal_year                    2005
_chemical_formula_sum            'C35 H137 Ag2 Cl4.5 Co5 Mn3 N33.5 O69.5 S5'
_chemical_formula_weight         3134.82
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.232(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.272(3)
_cell_length_b                   41.540(9)
_cell_length_c                   9.1022(12)
_cell_measurement_temperature    288(2)
_cell_volume                     5621.1(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0304
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            8349
_diffrn_reflns_theta_full        20.08
_diffrn_reflns_theta_max         20.08
_diffrn_reflns_theta_min         0.98
_exptl_absorpt_coefficient_mu    1.699
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       stick
_exptl_crystal_F_000             3196
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.254
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.67(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         8165
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0674
_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^)+(0.0792P)^2^+132.6659P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1798
_refine_ls_wR_factor_ref         0.1836
_reflns_number_gt                8022
_reflns_number_total             8165
_reflns_threshold_expression     >2sigma(I)
_cod_original_formula_sum
'C35 H137 Ag2 Cl4.50 Co5 Mn3 N33.50 O69.50 S5'
_cod_database_code               8000060