Crystal structure and chiral recognition of supramolecular complex composed of tris(1,2-diaminoethane)cobalt(iii) carbonate and α-cyclodextrin, [Co(en)3]2(CO3)3·2(α-CDX)
Ohta, Natsuki; Fuyuhiro, Akira; Yamanari, Kazuaki; Chemical Communications 46 (2010) 3535–; doi:10.1039/b923824g

data_7105553
_publ_section_title
;
 Crystal structure and chiral recognition of supramolecular complex
 composed of tris(1,2-diaminoethane)cobalt(iii) carbonate and
 \a-cyclodextrin, [Co(en)3]2(CO3)3&#x00B7;2(\a-CDX)
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              3535
_journal_paper_doi               10.1039/b923824g
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C43.50 H105 Co N6 O45 '
_chemical_formula_sum            'C43.5 H105 Co N6 O45'
_chemical_formula_weight         1491.25
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                83.2080(8)
_cell_angle_beta                 65.3909(8)
_cell_angle_gamma                66.6668(8)
_cell_formula_units_Z            2
_cell_length_a                   13.9205(3)
_cell_length_b                   17.8065(5)
_cell_length_c                   17.6812(4)
_cell_measurement_reflns_used    34160
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3653.05(16)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       06w
_diffrn_radiation_type           'Mo K06a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36196
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.337
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1590.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         3.02
_refine_diff_density_min         -0.99
_refine_ls_abs_structure_Flack   0.051(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.652
_refine_ls_number_parameters     788
_refine_ls_number_reflns         27246
_refine_ls_R_factor_gt           0.1224
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[06s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3566
_reflns_number_gt                25077
_reflns_number_total             27246
_reflns_threshold_expression     F^2^>2.006s(F^2^)
_cod_data_source_file            b923824g.txt
_cod_data_source_block           '_crystal_3_(C43.5H105N6O45Co1)'
_cod_original_cell_volume        3653.05(15)
_cod_original_formula_sum        'C43.50 H105 Co N6 O45 '
_cod_database_code               7105553