Positions of amino groups on ammonium salts tunes the conformations of crown ethers: crystal structures, Hirshfeld surfaces and spectroscopic studies
Luo, Yang-Hui; Wu, Dong-En; Song, Wen-Tao; Ge, Shu-Wang; Sun, Bai-Wang; CrystEngComm 16 (2014) 5319–; doi:10.1039/c4ce00150h

data_7215799
_publ_section_title
;
 Positions of amino groups on ammonium salts tunes the conformations of
 crown ethers: crystal structures, Hirshfeld surfaces and spectroscopic
 studies
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              5319
_journal_paper_doi               10.1039/c4ce00150h
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C H B F N O'
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_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            61
_cell_length_a                   17.415(4)
_cell_length_b                   8.8817(18)
_cell_length_c                   23.870(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3660.0(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_sigmaI/netI    0.0703
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            36429
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.204
_exptl_crystal_density_diffrn    2.016
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2196
_refine_diff_density_max         3.996
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.418
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.320
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         8391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.320
_refine_ls_R_factor_all          0.5173
_refine_ls_R_factor_gt           0.4559
_refine_ls_shift/su_max          0.448
_refine_ls_shift/su_mean         0.129
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7919
_refine_ls_wR_factor_ref         0.8207
_reflns_number_gt                3752
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00150h2.cif
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_cod_depositor_comments
'Adding full bibliography for 7215795--7215800.cif.'
_cod_original_cell_volume        3659.9(13)
_cod_database_code               7215799