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_7123373
_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            'C81 H62 B2 Cl2 F12 N8 O4 Rh2'
_chemical_formula_weight         1737.73
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc21bzs5
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-12-26 deposited with the CCDC.    2019-04-30 downloaded from the CCDC.
;
_cell_angle_alpha                108.488(3)
_cell_angle_beta                 108.523(3)
_cell_angle_gamma                104.203(3)
_cell_formula_units_Z            1
_cell_length_a                   12.7903(3)
_cell_length_b                   14.1652(5)
_cell_length_c                   15.7100(6)
_cell_measurement_reflns_used    17391
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3990
_cell_measurement_theta_min      3.8700
_cell_volume                     2362.40(18)
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.00(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0597
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            41371
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.724
_diffrn_reflns_theta_min         3.565
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.939
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.2215(1)
_exptl_crystal_description       needle
_exptl_crystal_F_000             2156
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.153
_refine_diff_density_min         -1.504
_refine_diff_density_rms         0.163
_refine_ls_abs_structure_details
;
 Flack x determined using 6805 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.038(11)
_refine_ls_extinction_coef       0.0005(3)
_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   1.124
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         17661
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0947
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2490
_refine_ls_wR_factor_ref         0.2581
_reflns_Friedel_coverage         0.888
_reflns_Friedel_fraction_full    0.932
_reflns_Friedel_fraction_max     0.869
_reflns_number_gt                15892
_reflns_number_total             17661
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc01942a2.cif
_cod_data_source_block           a_sqd_CCDC1
_cod_original_cell_volume        2362.39(15)
_cod_database_code               7123373
_shelxl_version_number           2014/6
_shelx_res_checksum              64768
_platon_squeeze_void_probe_radius 1.20