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_7123371
_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.cc21bzr4
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-12-28 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                   12.5684(14)
_cell_length_b                   14.6714(16)
_cell_length_c                   21.923(2)
_cell_measurement_reflns_used    1555
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      18.3960
_cell_measurement_theta_min      3.6540
_cell_volume                     4042.5(7)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'SuperNova, Dual, Mo at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1197
_diffrn_reflns_av_unetI/netI     0.1948
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21508
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.511
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.482
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_description       needle
_exptl_crystal_F_000             1578
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details
;
;
_refine_diff_density_max         1.029
_refine_diff_density_min         -0.474
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.02(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.898
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         7803
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.898
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0736
_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^)+(0.0572P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1609
_reflns_Friedel_coverage         0.802
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                3973
_reflns_number_total             7803
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01942a2.cif
_cod_data_source_block           xxh1_a
_cod_original_cell_volume        4042.4(8)
_cod_database_code               7123371
_shelxl_version_number           2014/6
_shelx_res_checksum              27383