A Chiral Sensor for Recognition of Varied Amines Based on 19F NMR Signals of new designed Rhodium Complexes
Wang, Wei; Xia, Xiaohan; Bian, Guang-ling; Song, Ling; Chemical Communications  (2019) –; doi:10.1039/C9CC01942A

data_7123372
_publ_section_title
;
 A Chiral Sensor for Recognition of Varied Amines Based on 19F NMR Signals
 of new designed Rhodium Complexes
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC01942A
_journal_year                    2019
_chemical_formula_sum            'C42 H29 F2 N4 O6 Rh'
_chemical_formula_weight         826.60
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21c6xk
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-12-29 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.66958(11)
_cell_length_b                   14.47355(14)
_cell_length_c                   21.3120(2)
_cell_measurement_reflns_used    11319
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      73.4700
_cell_measurement_theta_min      3.4610
_cell_volume                     3908.06(6)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14703
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.427
_diffrn_reflns_theta_min         3.691
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.054
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_description       needle
_exptl_crystal_F_000             3192
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 3290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7641
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.341
_refine_ls_R_factor_all          0.0217
_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^)+(0.0729P)^2^+40.0381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0548
_reflns_Friedel_coverage         0.776
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.959
_reflns_number_gt                7576
_reflns_number_total             7641
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01942a2.cif
_cod_data_source_block           a_sqd
_cod_original_cell_volume        3908.07(6)
_cod_database_code               7123372
_shelxl_version_number           2014/6
_shelx_res_checksum              89541
_platon_squeeze_void_probe_radius 1.20