A new dipeptide as selective gelator of Cu(II), Zn(II), Pb(II)
Kumar, Santosh; Nandi, Sujay; Suman, Saurav; Haldar, Debasish; CrystEngComm  (2020) –; doi:10.1039/D0CE01199A

data_7241415
_publ_section_title
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 A new dipeptide as selective gelator of Cu(II), Zn(II), Pb(II)
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01199A
_journal_year                    2020
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C18 H20 N2 O3'
_chemical_formula_sum            'C18 H20 N2 O3'
_chemical_formula_weight         312.36
_chemical_name_common            N-PhenylGly-Phe-OMe
_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
_atom_sites_solution_secondary   difmap
_audit_creation_date             2020-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-10-15 deposited with the CCDC.	2020-10-19 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 109.547(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9817(6)
_cell_length_b                   5.3645(3)
_cell_length_c                   14.6541(9)
_cell_measurement_reflns_used    3359
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      66.0440
_cell_measurement_theta_min      3.1950
_cell_volume                     813.54(9)
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -14.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0811   57.0000 -150.0000 114

  2 omega  -14.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0811   57.0000    0.0000 114

  3 omega  -14.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0811   57.0000  -90.0000 114

  4 omega  -14.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0811   57.0000  -30.0000 114

  5 omega   -4.00  108.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406  -94.0000  -30.0000 112

  6 omega  100.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406  111.0000 -120.0000 51

  7 omega  100.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406  111.0000 -150.0000 51

  8 omega  102.00  152.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406  104.0000  146.0000 50

  9 omega  100.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406  111.0000 -180.0000 51

 10 omega  -20.00  154.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406   15.0000  -90.0000 174

 11 omega   21.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000   30.0000 157

 12 omega   69.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000   30.0000 109

 13 omega   21.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -21.0000   30.0000 157

 14 omega   29.00  145.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000 -180.0000 116

 15 omega  101.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  104.0000  146.0000 77

 16 omega   69.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   54.0000  -90.0000 109

 17 omega   58.00  178.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000   43.0000  -30.0000 120

 18 omega   21.00  113.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000  120.0000 92

 19 omega   21.00  113.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000 -150.0000 92

 20 omega   21.00  113.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -104.0000    0.0000 92

 21 omega   29.00  145.00   1.0000   32.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -65.0000    0.0000 116

 22 omega  -63.00  108.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0811  -19.0000 -150.0000 171

 23 omega   55.00  119.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0811 -178.0000  120.0000 64

 24 omega   57.00  118.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0811  178.0000  -30.0000 61

 25 omega  -14.00  100.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       24.0811   57.0000   90.0000 114

 26 omega   23.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406   77.0000  -30.0000 128

 27 omega  100.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406  111.0000    0.0000 51

 28 omega   29.00  143.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406   61.0000   60.0000 114

 29 omega  100.00  151.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406  111.0000  -60.0000 51

 30 omega   23.00   48.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406   77.0000  -90.0000 25

 31 omega   29.00  143.00   1.0000   16.0000
omega____ theta____ kappa____ phi______ frames
    -       66.0406   61.0000  120.0000 114
;
_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      -0.1441692000
_diffrn_orient_matrix_UB_12      -0.0035863000
_diffrn_orient_matrix_UB_13      -0.0101447000
_diffrn_orient_matrix_UB_21      0.0349447000
_diffrn_orient_matrix_UB_22      0.0775546000
_diffrn_orient_matrix_UB_23      0.1069548000
_diffrn_orient_matrix_UB_31      -0.0116836000
_diffrn_orient_matrix_UB_32      0.2764769000
_diffrn_orient_matrix_UB_33      -0.0301974000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5989
_diffrn_reflns_theta_full        65.98
_diffrn_reflns_theta_max         65.98
_diffrn_reflns_theta_min         4.27
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.710
_exptl_absorpt_correction_T_max  0.868
_exptl_absorpt_correction_T_min  0.833
_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            colorless
_exptl_crystal_density_diffrn    1.275
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             332
_exptl_crystal_size_max          0.2581
_exptl_crystal_size_mid          0.2265
_exptl_crystal_size_min          0.1986
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.1(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0673P)^2^+0.0484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1027
_reflns_number_gt                2199
_reflns_number_total             2301
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0ce01199a2.cif
_cod_data_source_block           npgphe
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7241415
_chemical_oxdiff_formula         CHNO
_reflns_odcompleteness_completeness 97.06
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C2(H2A), C17(H17), C6(H6), C14(H14), C18(H18), C15(H15), C3(H3),
 C16(H16), C5(H5), C4(H4)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C)
;
_olex2_date_sample_data_collection 2019-10-30
_olex2_submission_special_instructions 'No special instructions were received'