How the magnetic field impacts the chiroptical activities of helical copper enantiomers
Wu, Jialu; Li, Bo; Wang, Hong; Lai, Yingzhen; Ye, Yue; Zou, Yongkang; Tian, Jumei; Xu, Yaohua; New Journal of Chemistry 45 (2021) 20021–20027; doi:10.1039/D1NJ03803F

data_7060966
_publ_section_title
;
 How the magnetic field impacts the chiroptical activities of helical
 copper enantiomers
;
_journal_issue                   42
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20021
_journal_page_last               20027
_journal_paper_doi               10.1039/D1NJ03803F
_journal_volume                  45
_journal_year                    2021
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C14 H18 Cu N2 O5, 2(H2 O)'
_chemical_formula_sum            'C14 H22 Cu N2 O7'
_chemical_formula_weight         393.89
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.1946(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.39160(13)
_cell_length_b                   5.69116(6)
_cell_length_c                   12.43561(14)
_cell_measurement_reflns_used    13654
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.2270
_cell_measurement_theta_min      3.6250
_cell_volume                     788.027(15)
_computing_cell_refinement       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16668
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.311
_diffrn_reflns_theta_min         3.636
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.339
_exptl_absorpt_correction_T_max  0.791
_exptl_absorpt_correction_T_min  0.750
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.195
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Flack x determined using 1289 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.010(12)
_refine_ls_extinction_coef       0.0059(5)
_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   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         3029
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0215
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0287P)^2^+0.4521P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0561
_reflns_Friedel_coverage         0.749
_reflns_Friedel_fraction_full    0.972
_reflns_Friedel_fraction_max     0.909
_reflns_number_gt                3020
_reflns_number_total             3195
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj03803f2.cif
_cod_data_source_block           D-1
_cod_depositor_comments
'Adding full bibliography for 7060966--7060967.cif.'
_cod_original_cell_volume        788.026(15)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7060966
_shelx_estimated_absorpt_t_min   0.455
_shelx_estimated_absorpt_t_max   0.800
_shelxl_version_number           2014-3
_shelx_res_checksum              48226