Dielectrically Controlled Priority of Interactions in Molecular Recognition
Białońska, Agata; Ciunik, Zbigniew; Crystal Growth & Design 15 (2015) 358–; doi:10.1021/cg501456n

data_4512448
_publ_section_title
;
 Dielectrically Controlled Priority of Interactions in Molecular
 Recognition
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              358
_journal_paper_doi               10.1021/cg501456n
_journal_volume                  15
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_moiety
'C23 H27 N2 O4, C10 H8 N3 O8, C23 H26 N2 O4, 11.5(H2 O)'
_chemical_formula_sum            'C56 H88.5 N7 O27.5'
_chemical_formula_weight         1299.83
_chemical_name_systematic
;
brucinium N-(3,5-dinitrobenzoyl)-L-serinate brucine 11.5-hydrate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 114.79(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   20.962(3)
_cell_length_b                   7.304(2)
_cell_length_c                   21.824(3)
_cell_measurement_reflns_used    3283
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.843
_cell_measurement_theta_min      2.933
_cell_volume                     3033.5(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21t (release 14-08-2012 CrysAlis171 .NET)
(compiled Aug 14 2012,18:12:40)
;
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution
;
SHELXS-2013 (Sheldrick, G. M. (2008). <i>Acta Cryst.</i> <b>A64</b>, 112-122.)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1169
_diffrn_reflns_av_unetI/netI     0.3153
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22374
_diffrn_reflns_point_group_measured_fraction_full 0.738
_diffrn_reflns_point_group_measured_fraction_max 0.670
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.843
_diffrn_reflns_theta_min         2.933
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       needle
_exptl_crystal_F_000             1387
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details
;
 Flack x determined using 695 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.7(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.766
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     876
_refine_ls_number_reflns         10619
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      0.766
_refine_ls_R_factor_all          0.2028
_refine_ls_R_factor_gt           0.0548
_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^)+(0.0178P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0857
_reflns_Friedel_coverage         0.357
_reflns_Friedel_fraction_full    0.440
_reflns_Friedel_fraction_max     0.381
_reflns_number_gt                3825
_reflns_number_total             10619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cg501456n_si_002.cif
_cod_data_source_block           bdnblsb
_cod_depositor_comments
'Adding full bibliography for 4512446--4512448.cif.'
_cod_original_cell_volume        3033.5(12)
_cod_original_formula_sum        'C56 H88.50 N7 O27.50'
_cod_database_code               4512448
_shelxl_version_number           2014-3
_shelx_hkl_checksum              21024