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_1572972
_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         'C24 H16 F6 N4 O4, C16 H36 N, Cl'
_chemical_formula_sum            'C40 H52 Cl F6 N5 O4'
_chemical_formula_weight         816.32
_chemical_melting_point          ?
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2024-06-14
_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                90
_cell_angle_beta                 92.415(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5597(4)
_cell_length_b                   10.1486(5)
_cell_length_c                   38.667(2)
_cell_measurement_reflns_used    9000
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.24
_cell_measurement_theta_min      4.27
_cell_volume                     4140.1(3)
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_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     1.54184
_diffrn_reflns_av_R_equivalents  0.123
_diffrn_reflns_av_unetI/netI     0.163
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            64452
_diffrn_reflns_theta_full        58.932
_diffrn_reflns_theta_max         58.932
_diffrn_reflns_theta_min         4.297
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.443
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.95a (Rigaku Oxford Diffraction, 2023)
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    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             1720.000
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.71
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0307
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         5944
_refine_ls_number_restraints     456
_refine_ls_R_factor_all          0.1108
_refine_ls_R_factor_gt           0.0925
_refine_ls_shift/su_max          0.0138349
_refine_ls_shift/su_mean         0.0002188
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.05P)^2^ +27.39P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2351
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2351
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              11
_reflns_limit_k_min              0
_reflns_limit_l_max              42
_reflns_limit_l_min              0
_reflns_number_gt                4545
_reflns_number_total             5946
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.23
_oxford_diffrn_Wilson_scale      0.47
_oxford_refine_ls_scale          1.478(12)
_oxford_structure_analysis_title 016hmt24
_cod_data_source_file            d4nr03220a2.cif
_cod_data_source_block           1a
_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 21/n '
_cod_database_code               1572972
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.1108
_reflns_number_all               5944