Stimuli-responsive anion transport utilising caged hydrazone-based anionophores.
Ahmad, Manzoor; Flerin, Martin; Tay, Hui Min; Thompson, Amber L.; Duarte, Fernanda; Langton, Matthew J.; Nanoscale 16 (2024) 21545–21553; doi:10.1039/d4nr03220a

data_1572971
_publ_section_title
;
 Stimuli-responsive anion transport utilising caged hydrazone-based
 anionophores.
;
_journal_issue                   46
_journal_name_full               Nanoscale
_journal_page_first              21545
_journal_page_last               21553
_journal_paper_doi               10.1039/d4nr03220a
_journal_volume                  16
_journal_year                    2024
_chemical_formula_moiety         'C38 H26 F6 N6 O8, 1.92(H2 O)'
_chemical_formula_sum            'C38 H29.84 F6 N6 O9.92'
_chemical_formula_weight         843.32
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2024-07-04
_audit_creation_method           'CRYSTALS_ver_build_c42b451 '
_audit_update_record
;
2024-07-19 deposited with the CCDC.	2024-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                97.114(3)
_cell_angle_beta                 100.726(3)
_cell_angle_gamma                102.922(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6159(3)
_cell_length_b                   13.8364(7)
_cell_length_c                   18.8032(6)
_cell_measurement_reflns_used    8669
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.14
_cell_measurement_theta_min      3.66
_cell_volume                     1868.96(14)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2021) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_av_unetI/netI     0.064
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            27879
_diffrn_reflns_theta_full        74.278
_diffrn_reflns_theta_max         76.575
_diffrn_reflns_theta_min         3.766
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.121
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.571
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             866.490
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.22
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         7742
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.0005603
_refine_ls_shift/su_mean         0.0000359
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.10P)^2^ + 0.68P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1806
_refine_ls_wR_factor_gt          0.1556
_refine_ls_wR_factor_ref         0.1804
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              17
_reflns_limit_k_min              -17
_reflns_limit_l_max              23
_reflns_limit_l_min              0
_reflns_number_gt                5495
_reflns_number_total             7743
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.34
_oxford_diffrn_Wilson_scale      0.07
_oxford_refine_ls_scale          3.30(5)
_oxford_structure_analysis_title 017hmt23
_cod_data_source_file            d4nr03220a2.cif
_cod_data_source_block           1-Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 1572971--1572972.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1572971
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0792
_reflns_number_all               7743