About the relevance of anion-π interactions in water.
Pitarch-Jarque, Javier; Zaragozá, Ramón J; Ballesteros, Rafael; Abarca, Belen; Garcia-España, Enrique; Verdejo, Begoña; Ballesteros-Garrido, Rafael; Dalton transactions (Cambridge, England : 2003) 50 (2021) 6834–6839; doi:10.1039/d1dt00771h

data_7707136
_publ_section_title
;
 About the relevance of anion-\p interactions in water.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6834
_journal_page_last               6839
_journal_paper_doi               10.1039/d1dt00771h
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '3(Br), 2(H2 O), C36 H30 N3'
_chemical_formula_sum            'C36 H34 Br3 N3 O2'
_chemical_formula_weight         780.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2019-07-09 deposited with the CCDC.	2021-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.230(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4720(4)
_cell_length_b                   29.1025(13)
_cell_length_c                   11.8612(7)
_cell_measurement_reflns_used    3649
_cell_measurement_temperature    120.00(10)
_cell_measurement_theta_max      27.4450
_cell_measurement_theta_min      3.7410
_cell_volume                     3227.3(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0133
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     62.00  95.00   0.75   25.00    --   20.73 178.00  60.00   44
  2  \w    -20.00  41.50   0.75   25.00    --   20.73 -99.00  60.00   82
  3  \w    -51.00  93.00   0.75   25.00    --   20.73   0.00  60.00  192
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0270462000
_diffrn_orient_matrix_UB_12      0.0217354000
_diffrn_orient_matrix_UB_13      -0.0200547000
_diffrn_orient_matrix_UB_21      0.0373908000
_diffrn_orient_matrix_UB_22      -0.0018007000
_diffrn_orient_matrix_UB_23      -0.0471070000
_diffrn_orient_matrix_UB_31      -0.0602271000
_diffrn_orient_matrix_UB_32      -0.0108385000
_diffrn_orient_matrix_UB_33      -0.0324562000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0555
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14239
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         3.309
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94375
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, methanol'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.044
_refine_diff_density_max         2.088
_refine_diff_density_min         -1.001
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6331
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0427P)^2^+4.2622P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1081
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4887
_reflns_number_total             6331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00771h2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7707136--7707138.cif.'
_cod_database_code               7707136
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_usercomment     'raf qui I 1'
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.01
3.a Free rotating group:
 O2(H2a,H2b), O1(H1a,H1b)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C27(H27a,H27b), C17(H17a,H17b)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C18(H18), C6(H6), C32(H32), C28(H28), C19(H19), C30(H30), C8(H8),
 C4(H4), C33(H33), C35(H35), C34(H34), C9(H9), C29(H29), C10(H10), C23(H23),
 C25(H25), C12(H12), C24(H24), C13(H13), C15(H15), C22(H22), C14(H14), C20(H20)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.252
_oxdiff_exptl_absorpt_empirical_full_min 0.880