Strategy to Design a Flexible and Macromolecular Sensor to Bind Cd<sup>2+</sup> Ions: A Complete Photophysical Analysis and Bio-Imaging Study.
Mondal, Surajit; Dey, Swapan; ACS omega 6 (2021) 27936–27945; doi:10.1021/acsomega.1c03793

data_4519119
_publ_section_title
;
 Strategy to Design a Flexible and Macromolecular Sensor to Bind
 Cd<sup>2+</sup> Ions: A Complete Photophysical Analysis and Bio-Imaging
 Study.
;
_journal_issue                   42
_journal_name_full               'ACS omega'
_journal_page_first              27936
_journal_page_last               27945
_journal_paper_doi               10.1021/acsomega.1c03793
_journal_volume                  6
_journal_year                    2021
_chemical_formula_moiety         'C27 H31 N5 O4'
_chemical_formula_sum            'C27 H31 N5 O4'
_chemical_formula_weight         489.57
_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     dual
_audit_creation_date             2018-09-08
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.29(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.517(4)
_cell_length_b                   14.714(8)
_cell_length_c                   9.4101(19)
_cell_measurement_reflns_used    1378
_cell_measurement_temperature    293.0(2)
_cell_measurement_theta_max      27.7420
_cell_measurement_theta_min      2.5510
_cell_volume                     2630.0(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7f (Rigaku OD, 2015)'
_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_temperature      293.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0303
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w     17.00  51.00   1.00  250.00    --   13.76 -99.00   0.00   34
  2  \w    -20.00  16.00   1.00  250.00    --   13.76 -99.00  30.00   36
  3  \w    -30.00  50.00   1.00  250.00    --  -15.95  57.00 -90.00   80
  4  \w    -82.00 -11.00   1.00  250.00    --  -15.95 -77.00 120.00   71
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0029903000
_diffrn_orient_matrix_UB_12      -0.0293426000
_diffrn_orient_matrix_UB_13      0.0580672000
_diffrn_orient_matrix_UB_21      0.0095910000
_diffrn_orient_matrix_UB_22      0.0362336000
_diffrn_orient_matrix_UB_23      0.0502972000
_diffrn_orient_matrix_UB_31      -0.0359937000
_diffrn_orient_matrix_UB_32      0.0120927000
_diffrn_orient_matrix_UB_33      -0.0098667000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0689
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11335
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.144
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.944
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     329
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.944
_refine_ls_R_factor_all          0.1829
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1429
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1905
_reflns_number_total             4619
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao1c03793_si_002.cif
_cod_data_source_block           Com_3
_cod_original_cell_volume        2629.9(16)
_cod_database_code               4519119
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C32 H22 N4 O4 '
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.978
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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:
 C00P(H00A,H00C), C00R(H00E,H00F), C00S(H00G,H00J), C00V(H00P,H00R), C00X(H00S,
 H00U)
2.b Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00D(H00D), C00H(H00H), C00I(H00I), C00L(H00L), C00O(H00O),
 C00Q(H00Q), C00T(H00T), C00W(H00W)
2.c Idealised Me refined as rotating group:
 C00U(H00K,H00M,H00N), C00Y(H00V,H00X,H00Y), C00Z(H00Z,H,HA), C010(H01A,H01B,
 H01C)
;
_olex2_date_sample_data_collection 2018-08-13
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.221
_oxdiff_exptl_absorpt_empirical_full_min 0.463