Dynamic Helicity Inversion by Achiral Anion Stimulus in Synthetic Labile Cobalt(II) Complex
Hiroyuki Miyake; Kana Yoshida; Hideki Sugimoto; Hiroshi Tsukube; Journal of the American Chemical Society 126 (2004) 6524–6525; doi:10.1021/ja049130o

data_4112613
_publ_section_title
;
 Dynamic Helicity Inversion by Achiral Anion Stimulus in Synthetic Labile
 Cobalt(II) Complex
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6524
_journal_page_last               6525
_journal_paper_doi               10.1021/ja049130o
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C14 H34 Co N4 O4, 2(C H4 O), 2(Cl O4) '
_chemical_formula_sum            'C16 H42 Cl2 Co N4 O14'
_chemical_formula_weight         644.37
_space_group_IT_number           154
_symmetry_cell_setting           trigonal
_symmetry_Int_Tables_number      154
_symmetry_space_group_name_Hall  'P 32 2"'
_symmetry_space_group_name_H-M   'P 32 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   8.7240(3)
_cell_length_b                   8.7240(3)
_cell_length_c                   33.476(2)
_cell_measurement_reflns_used    6440
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     2206.46(17)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            340
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.883
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.66
_refine_ls_abs_structure_Flack   0.05(2)
_refine_ls_extinction_coef       0.0000
_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   1.199
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     167
_refine_ls_number_reflns         3292
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1399
_reflns_number_gt                3292
_reflns_number_total             3350
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja049130osi20040420_072126.cif
_cod_data_source_block           '[Co(L1)(CH3OH)2](ClO4)2(CH3OH)2'
_cod_original_cell_volume        2206.4(2)
_cod_original_sg_symbol_H-M      'P 32 2 1 '
_cod_original_formula_sum        'C16 H42 Cl2 Co N4 O14 '
_cod_database_code               4112613