Calix[4]amido crown functionalized visible sensors for cyanide and iodide anions
Sharma, Pragati R.; Pandey, Shubham; Malik, Apoorva; Choudhary, Ganpat; Soni, Vineet K.; Sharma, Rakesh K.; RSC Advances 11 (2021) 26644–26654; doi:10.1039/D1RA03608D

data_7243344
_publ_section_title
;
 Calix[4]amido crown functionalized visible sensors for cyanide and iodide
 anions
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              26644
_journal_page_last               26654
_journal_paper_doi               10.1039/D1RA03608D
_journal_volume                  11
_journal_year                    2021
_chemical_formula_sum            'C46 H47 Cl3 N4 O10'
_chemical_formula_weight         922.23
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-09-23 deposited with the CCDC.	2021-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.478(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3406(8)
_cell_length_b                   17.5842(11)
_cell_length_c                   19.2583(11)
_cell_measurement_reflns_used    1812
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.59
_cell_measurement_theta_min      2.44
_cell_volume                     4680.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            36229
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.595
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1928
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.113
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.789
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.925
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     570
_refine_ls_number_reflns         8200
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      2.145
_refine_ls_R_factor_all          0.1390
_refine_ls_R_factor_gt           0.0930
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.1671P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2791
_refine_ls_wR_factor_ref         0.3244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5666
_reflns_number_total             8217
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra03608d2.cif
_cod_data_source_block
9,10,11,12,13,14-Hexahydro-29,32-dihydroxy-28H-4,18-(methano[1,3]benzenomethano)-23,27-metheno-6H,22H-dibenzo[n,w][1,13,4,7,10]dioxatriazacyclotetracosine-7,15(8H,16H)-dione-N-benzyl
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7243344
_shelxl_version_number           2013-3
_shelx_res_checksum              90178