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_7105552
_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         'C44.50 H115 Co N6 O49 '
_chemical_formula_sum            'C44.5 H115 Co N6 O49'
_chemical_formula_weight         1577.34
_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                83.767(2)
_cell_angle_beta                 65.734(3)
_cell_angle_gamma                66.892(2)
_cell_formula_units_Z            2
_cell_length_a                   13.8379(18)
_cell_length_b                   17.469(2)
_cell_length_c                   17.772(2)
_cell_measurement_reflns_used    4811
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      7.2
_cell_volume                     3595.2(8)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.020
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            35652
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.351
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Higashi, T. (1995). Program for Absorption Correction.
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1686.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.65
_refine_ls_abs_structure_Flack   0.038(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_number_parameters     894
_refine_ls_number_reflns         26902
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[06s^2^(Fo^2^)+(0.1238P)^2^+9.0274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2081
_reflns_number_gt                25482
_reflns_number_total             26902
_reflns_threshold_expression     F^2^>2.006s(F^2^)
_cod_data_source_file            b923824g.txt
_cod_data_source_block           '_crystal_2(-C44.5H115N6O49Co1)'
_cod_original_cell_volume        3595.1(8)
_cod_original_formula_sum        'C44.50 H115 Co N6 O49 '
_cod_database_code               7105552