Highly effective ion-pair receptors based on 2,2-bis(aminomethyl)-propionic acid.
Załubiniak, Dominika; Zakrzewski, Maciej; Piątek, Piotr; Dalton transactions (Cambridge, England : 2003) 45 (2016) 15557–15564; doi:10.1039/c6dt02833k

data_7040536
_publ_section_title
;
 Highly effective ion-pair receptors based on
 2,2-bis(aminomethyl)-propionic acid.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15557
_journal_page_last               15564
_journal_paper_doi               10.1039/c6dt02833k
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C82 H90 F24 N10 O31.2'
_chemical_formula_weight         2170.83
_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   mixed
_audit_update_record
;
2016-05-05 deposited with the CCDC.
2016-08-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.255(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.6125(14)
_cell_length_b                   9.4687(7)
_cell_length_c                   26.8611(18)
_cell_measurement_reflns_used    9934
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      55.0297
_cell_measurement_theta_min      3.4608
_cell_volume                     4918.4(6)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0662
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            30421
_diffrn_reflns_theta_full        55.00
_diffrn_reflns_theta_max         55.00
_diffrn_reflns_theta_min         2.29
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_exptl_absorpt_coefficient_mu    1.244
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2235
_exptl_crystal_size_max          0.444
_exptl_crystal_size_mid          0.096
_exptl_crystal_size_min          0.048
_refine_diff_density_max         0.492
_refine_diff_density_min         -0.293
_refine_ls_extinction_coef       0.00044(19)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     827
_refine_ls_number_reflns         6140
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.1245
_refine_ls_R_factor_gt           0.1048
_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^)+(0.1538P)^2^+9.1762P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3021
_reflns_number_gt                4624
_reflns_number_total             6140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt02833k2.cif
_cod_data_source_block           Domi_PP_1
_cod_depositor_comments
;Adding full bibliography for 7040536.cif.

 Adding full bibliography for 7040536.cif.
;
_cod_original_formula_sum        'C82 H90 F24 N10 O31.20'
_cod_database_code               7040536
_shelx_res_checksum              28060