5,5'-Diamino-BIPHEP ligands bearing small selector units for non-covalent binding of chiral analytes in solution
G. Storch; M. Siebert; F. Rominger; O. Trapp; Chem.Commun. 51 (2015) 15665–; doi:10.1039/C5cc06306J

data_7117973
_publ_section_title
;
 5,5'-Diamino-BIPHEP ligands bearing small selector units for non-covalent
 binding of chiral analytes in solution
;
_journal_name_full               Chem.Commun.
_journal_page_first              15665
_journal_paper_doi               10.1039/C5cc06306J
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C60 H50 B Cl8 F4 N2 O2 P2 Rh'
_chemical_formula_weight         1366.28
_chemical_name_common            '6 in manuscript'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-28 deposited with the CCDC.
2015-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.448(2)
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   32.934(3)
_cell_length_b                   14.4798(13)
_cell_length_c                   52.282(4)
_cell_measurement_reflns_used    9518
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.19
_cell_volume                     24249(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II Quazar area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1013
_diffrn_reflns_av_unetI/netI     0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            256426
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        20.849
_diffrn_reflns_theta_max         20.849
_diffrn_reflns_theta_min         0.636
_diffrn_source                   'ImuS microsource'
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.8905
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M. (2008). <i>SADABS</i>. University of G\"ottingen, Germany.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             11072
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.141
_refine_diff_density_min         -3.396
_refine_diff_density_rms         0.211
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1037
_refine_ls_number_reflns         25473
_refine_ls_number_restraints     2516
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.2205
_refine_ls_R_factor_gt           0.1959
_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^)+(0.0530P)^2^+1711.7128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3924
_refine_ls_wR_factor_ref         0.4066
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                20758
_reflns_number_total             25473
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc06306j2.cif.txt
_cod_data_source_block           gos18
_cod_original_cell_volume        24248(4)
_cod_database_code               7117973
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              30354