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_7707138
_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         '6(Br), 2(C39 H30 N9), 3(H2 O)'
_chemical_formula_sum            'C78 H66 Br6 N18 O3'
_chemical_formula_weight         1782.94
_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'
_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                 113.410(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.3635(9)
_cell_length_b                   23.3233(15)
_cell_length_c                   13.8839(12)
_cell_measurement_reflns_used    3300
_cell_measurement_temperature    119.9(3)
_cell_measurement_theta_max      24.4530
_cell_measurement_theta_min      3.6910
_cell_volume                     3674.0(6)
_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      119.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0133
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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      0.00  90.00   1.00   45.00    --   20.73  57.00  30.00   90
  2  \w     -6.00  63.00   1.00   45.00    --   20.73  77.00  60.00   69
  3  \w    -48.00  42.00   1.00   45.00    --   20.73 -57.00-120.00   90
  4  \w    -82.00 -38.00   1.00   45.00    --  -19.95 178.00 -30.00   44
;
_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      0.0063757000
_diffrn_orient_matrix_UB_12      0.0300787000
_diffrn_orient_matrix_UB_13      -0.0026527000
_diffrn_orient_matrix_UB_21      0.0046157000
_diffrn_orient_matrix_UB_22      0.0027320000
_diffrn_orient_matrix_UB_23      0.0524270000
_diffrn_orient_matrix_UB_31      0.0620286000
_diffrn_orient_matrix_UB_32      -0.0032664000
_diffrn_orient_matrix_UB_33      0.0186761000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0774
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17947
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.315
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.342
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73712
_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    1.612
_exptl_crystal_description       block
_exptl_crystal_F_000             1788
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water, methanol'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6452
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0588
_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^)+(0.0355P)^2^+7.9776P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1261
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4654
_reflns_number_total             6452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00771h2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7707136--7707138.cif.'
_cod_original_cell_volume        3674.0(5)
_cod_database_code               7707138
_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. Restrained distances
 Br2_$1-H2a
 3.5 with sigma of 0.01
 Br2_$1-H3b
 3.2 with sigma of 0.01
 Br3-H3a
 3.2 with sigma of 0.01
 H2a-H8_$1
 2.3 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O3) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.001
4. Others
 Fixed Sof: O2(0.75) H2a(0.75) H2b(0.75) O1(0.5) H1a(0.5) H1b(0.5) O3(0.25)
 H3a(0.25) H3b(0.25)
5.a Free rotating group:
 O2(H2a,H2b), O1(H1a,H1b), O3(H3a,H3b)
5.b Secondary CH2 refined with riding coordinates:
 C7(H7a,H7b), C18(H18a,H18b), C29(H29a,H29b)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C24(H24), C8(H8), C26(H26), C19(H19), C22(H22),
 C27(H27), C15(H15), C14(H14), C21(H21), C30(H30), C10(H10), C16(H16), C25(H25),
  C32(H32), C11(H11), C13(H13), C35(H35), C38(H38), C36(H36), C37(H37), C33(H33)
;
_olex2_date_sample_data_collection 2017-07-10
_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 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.869