Switching the recognition ability of a photoswitchable receptor towards phosphorylated anions.
Hossain, Munshi Sahid; Rahaman, Sk Atiur; Hatai, Joydev; Saha, Monochura; Bandyopadhyay, Subhajit; Chemical communications (Cambridge, England) 56 (2020) 4172–4175; doi:10.1039/d0cc00926a

data_7126148
_publ_section_title
;
 Switching the recognition ability of a photoswitchable receptor towards
 phosphorylated anions.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4172
_journal_page_last               4175
_journal_paper_doi               10.1039/d0cc00926a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'Cl O4, C22 H22 N3 O2, 0.5(H2 O)'
_chemical_formula_sum            'C22 H23 Cl N3 O6.5'
_chemical_formula_weight         404.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2019-07-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                97.472(5)
_cell_angle_beta                 106.582(6)
_cell_angle_gamma                110.609(6)
_cell_formula_units_Z            4
_cell_length_a                   11.7556(9)
_cell_length_b                   13.9168(8)
_cell_length_c                   14.9786(10)
_cell_measurement_reflns_used    4164
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      24.8550
_cell_measurement_theta_min      1.8510
_cell_volume                     2124.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9985
_diffrn_measurement_details
;
  1 omega  -17.00  111.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   77.0000    0.0000 128

  2 omega  -17.00  111.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   77.0000 -120.0000 128

  3 omega  -17.00  111.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621   77.0000  120.0000 128

  4 omega  -49.00   42.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621  -57.0000  -90.0000 91

  5 omega    9.00  101.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       26.5621 -136.0000 -149.0000 92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0627091000
_diffrn_orient_matrix_UB_12      0.0416865000
_diffrn_orient_matrix_UB_13      0.0241998000
_diffrn_orient_matrix_UB_21      -0.0054077000
_diffrn_orient_matrix_UB_22      -0.0064099000
_diffrn_orient_matrix_UB_23      0.0450322000
_diffrn_orient_matrix_UB_31      0.0282855000
_diffrn_orient_matrix_UB_32      -0.0373601000
_diffrn_orient_matrix_UB_33      -0.0005356000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0912
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16157
_diffrn_reflns_theta_full        25.0241
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.62
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.229
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4659
_exptl_crystal_F_000             981.1268
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.9791
_refine_diff_density_min         -1.1272
_refine_diff_density_rms         0.1290
_refine_ls_d_res_high            0.8401
_refine_ls_d_res_low             12.5889
_refine_ls_goodness_of_fit_ref   1.1201
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    66
_refine_ls_number_parameters     623
_refine_ls_number_reflns         7491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.1201
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.0009
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0545P)^2^+1.2466P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1637
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              16
_reflns_limit_k_min              -16
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                5405
_reflns_number_total             7491
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0cc00926a2.cif
_cod_data_source_block           98CU2
_cod_depositor_comments
;
Adding full bibliography for 7126147--7126148.cif.

2025-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C2.933 H3.067 Cl0.133 N0.4 O0.867'
_cod_original_formula_weight         62.52
_cod_original_formula_moiety
'0.13(Cl O4), 0.13(C22 H22 N3 O2), 0.07(H2 O)'
_cod_original_formula_units_Z            30
_cod_database_code               7126148
_chemical_oxdiff_formula         'C H N O Cu'
_reflns_odcompleteness_completeness 92.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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 C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O01T(H3aa,Hd)
2.b Secondary CH2 refined with riding coordinates:
 C011(H01a,H01b), C013(H01c,H01d), C019(H01e,H01f), C01K(H01y,H), C01M(H01n,
 H01o)
2.c Aromatic/amide H refined with riding coordinates:
 C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010),
 C014(H014), C015(H015), C01A(H01g), C01B(H01h), C01C(H01u), C01D(H01i),
 C01E(H01v), C01F(H01j), C01G(H01k), C01I(H01l), C01L(H01m), C01O(H01),
 C01Q(H1aa), C01R(H2aa)
2.d Idealised Me refined as rotating group:
 C01P(H0aa,Ha,Hb), C01S(H01p,H01q,H01r)
;
_olex2_date_sample_data_collection 2018-09-20
_olex2_submission_special_instructions 'No special instructions were received'