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_7126147
_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         'C22 H21 N3 O2'
_chemical_formula_sum            'C22 H21 N3 O2'
_chemical_formula_weight         359.43
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-05-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2019-07-17 deposited with the CCDC.	2020-03-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.466(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2375(10)
_cell_length_b                   4.3802(3)
_cell_length_c                   15.0293(14)
_cell_measurement_reflns_used    1438
_cell_measurement_temperature    100.03(11)
_cell_measurement_theta_max      26.1720
_cell_measurement_theta_min      2.2520
_cell_volume                     907.56(13)
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.03(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega -122.00  -55.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -25.6054  178.0000  -30.0000 67

  2 omega  -11.00  104.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0898   57.0000   60.0000 115

  3 omega  -50.00   65.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0898  -57.0000  -90.0000 115

  4 omega  -11.00   25.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       27.0898   57.0000  -90.0000 36
;
_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      0.0065735000
_diffrn_orient_matrix_UB_12      0.0483792000
_diffrn_orient_matrix_UB_13      0.0461816000
_diffrn_orient_matrix_UB_21      -0.0510194000
_diffrn_orient_matrix_UB_22      0.0073908000
_diffrn_orient_matrix_UB_23      -0.0064180000
_diffrn_orient_matrix_UB_31      -0.0003894000
_diffrn_orient_matrix_UB_32      -0.1544492000
_diffrn_orient_matrix_UB_33      0.0141284000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3796
_diffrn_reflns_point_group_measured_fraction_full 0.867
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_theta_full        24.704
_diffrn_reflns_theta_max         24.704
_diffrn_reflns_theta_min         1.763
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85052
_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_colour            Red
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       plate
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.205
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details
;
 Flack x determined using 703 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.4(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         2693
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0553
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.4593P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1287
_reflns_Friedel_coverage         0.516
_reflns_Friedel_fraction_full    0.691
_reflns_Friedel_fraction_max     0.691
_reflns_number_gt                2358
_reflns_number_total             2693
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00926a2.cif
_cod_data_source_block           msh098at
_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            'C H N O'
_cod_original_formula_weight         43.03
_cod_original_formula_moiety         '0.12(C22 H21 N3 O2)'
_cod_original_formula_units_Z            17
_cod_database_code               7126147
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C H N O'
_reflns_odcompleteness_completeness 99.65
_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
2.a Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00G(H00C,H00F), C00H(H00G,H00H), C00J(H00I,H00J)
2.b Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C00D(H00D), C00E(H00E), C00M(H00N), C00N(H00O),
 C00O(H00P), C00P(H00Q), C00Q(H00R), C00R(H00S)
2.c Idealised Me refined as rotating group:
 C00L(H00K,H00L,H00M)
;
_olex2_date_sample_data_collection 2018-05-26
_olex2_submission_special_instructions 'No special instructions were received'