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_4112614
_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         'C18 H38 Co N5 O5, C2 H3 N, N O3 '
_chemical_formula_sum            'C20 H41 Co N7 O8'
_chemical_formula_weight         566.52
_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'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.7333(5)
_cell_length_b                   11.6472(8)
_cell_length_c                   32.483(2)
_cell_measurement_reflns_used    7073
_cell_measurement_temperature    123.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     2925.8(3)
_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  0.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            340
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.969
_exptl_absorpt_correction_T_min  0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.39
_refine_ls_abs_structure_Flack   0.01(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   1.046
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5470
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.0050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                5470
_reflns_number_total             6501
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja049130osi20040420_072144.cif
_cod_data_source_block           '[Co(L2)(NO3)](NO3)(CH3CN)'
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C20 H41 Co N7 O8 '
_cod_database_code               4112614