Anion recognition by anthracene appended ortho-aminomethylphenylboronic acid: a new PET-based sensing mechanism
Ortega-Valdovinos, Luis Ramón; Valdes-García, Josue; Bazany-Rodríguez, Iván J.; Lugo-González, José Carlos; Dorazco-González, Alejandro; Yatsimirsky, Anatoly K.; New Journal of Chemistry 45 (2021) 15618–15628; doi:10.1039/D1NJ02684D

data_7060854
_publ_section_title
;
 Anion recognition by anthracene appended ortho-aminomethylphenylboronic
 acid: a new PET-based sensing mechanism
;
_journal_issue                   34
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15618
_journal_page_last               15628
_journal_paper_doi               10.1039/D1NJ02684D
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C31 H23 Br2 N4 Zn, C2 H6 Br3 O S Zn'
_chemical_formula_sum            'C33 H29 Br5 N4 O S Zn2'
_chemical_formula_weight         1059.95
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc26l1ql
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-08 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.2926(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8967(3)
_cell_length_b                   13.6816(3)
_cell_length_c                   22.4595(5)
_cell_measurement_reflns_used    9139
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.57
_cell_measurement_theta_min      3.79
_cell_volume                     3617.42(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27608
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.122
_diffrn_reflns_theta_min         3.794
_diffrn_source                   'Incoatec ImuS'
_exptl_absorpt_coefficient_mu    8.905
_exptl_absorpt_correction_T_max  0.7535
_exptl_absorpt_correction_T_min  0.5314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            bronze
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2056
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.171
_exptl_crystal_size_min          0.101
_refine_diff_density_max         1.979
_refine_diff_density_min         -2.022
_refine_diff_density_rms         0.130
_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     607
_refine_ls_number_reflns         6740
_refine_ls_number_restraints     786
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+18.6018P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1166
_refine_ls_wR_factor_ref         0.1175
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6507
_reflns_number_total             6740
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1nj02684d2.cif
_cod_data_source_block           cu_246DGA18_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi_scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7060853--7060854.cif.
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060854
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.303
_shelx_estimated_absorpt_t_max   0.467
_shelx_res_checksum              46570