Co(II)-induced giant vibrational CD provides a new design of methods for rapid and sensitive chirality recognition
Roberto Berardozzi; Elena Badetti; Nadia Alessandra Carmo dos Santos; Klaus Wurst; Giulia Licini; Gennaro Pescitelli; Cristiano Zonta; Lorenzo Di Bari; Chem.Commun. 52 (2016) 8428–; doi:

data_7119679
_publ_section_title
;
 Co(II)-induced giant vibrational CD provides a new design of methods for
 rapid and sensitive chirality recognition
;
_journal_name_full               Chem.Commun.
_journal_page_first              8428
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
;
 (C69 H66 Co3 N10 O6), 4(Cl O4), 4(C H4 O)
;
_chemical_formula_sum            'C73 H82 Cl4 Co3 N10 O26'
_chemical_formula_weight         1834.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.476(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.3957(7)
_cell_length_b                   18.2215(8)
_cell_length_c                   16.1798(7)
_cell_measurement_reflns_used    37772
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.0
_cell_volume                     4143.9(3)
_computing_data_collection       COLLECT
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      233(2)
_diffrn_detector_area_resol_mean 9.1
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi- and omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0708
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17547
_diffrn_reflns_point_group_measured_fraction_full 0.880
_diffrn_reflns_point_group_measured_fraction_max 0.880
_diffrn_reflns_theta_full        23.997
_diffrn_reflns_theta_max         23.997
_diffrn_reflns_theta_min         2.050
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.805
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       prism
_exptl_crystal_F_000             1894
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details
;
 Flack x determined using 2861 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1091
_refine_ls_number_reflns         11453
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0806P)^2^+4.5903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.709
_reflns_Friedel_fraction_full    0.757
_reflns_Friedel_fraction_max     0.757
_reflns_number_gt                8684
_reflns_number_total             11453
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04167a2.cif
_cod_data_source_block           co3
_cod_database_code               7119679
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.869
_shelx_estimated_absorpt_t_max   0.924
_shelx_res_checksum              30798