Self-assembling behaviour of a modified aromatic amino acid in competitive medium.
Singh, Pijush; Misra, Souvik; Sepay, Nayim; Mondal, Sanjoy; Ray, Debes; Aswal, Vinod K.; Nanda, Jayanta; Soft matter 16 (2020) 6599–6607; doi:10.1039/d0sm00584c

data_1558315
_publ_section_title
;
 Self-assembling behaviour of a modified aromatic amino acid in
 competitive medium.
;
_journal_issue                   28
_journal_name_full               'Soft matter'
_journal_page_first              6599
_journal_page_last               6607
_journal_paper_doi               10.1039/d0sm00584c
_journal_volume                  16
_journal_year                    2020
_chemical_formula_moiety         'C9 H10 N2 O4, H2 O'
_chemical_formula_sum            'C9 H12 N2 O5'
_chemical_formula_weight         228.20
_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   mixed
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc23v3x0
_audit_creation_date             2020-02-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.19(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.241(5)
_cell_length_b                   5.293(4)
_cell_length_c                   15.726(9)
_cell_measurement_reflns_used    1818
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1
_cell_measurement_theta_min      2.6
_cell_volume                     509.6(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293.63
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2193
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12375
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.104
_diffrn_reflns_theta_max         25.104
_diffrn_reflns_theta_min         2.641
_exptl_absorpt_coefficient_mu    0.123
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      1.487
_exptl_crystal_description       niddle
_exptl_crystal_F_000             240
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.302
_refine_diff_density_rms         0.077
_refine_ls_abs_structure_details
;
 Flack x determined using 719 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   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1818
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0772
_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^)+(0.1440P)^2^+0.1350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1973
_refine_ls_wR_factor_ref         0.2010
_reflns_Friedel_coverage         0.788
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                1728
_reflns_number_total             1818
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0sm00584c2.cif
_cod_data_source_block           4np_0m_a
_cod_depositor_comments
;
 Adding full bibliography for 1558315.cif.

2022-06-21
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_moiety     '0.25(C9 H10 N2 O4), 0.25(H2 O)'
_cod_original_formula_sum        'C2.25 H3 N0.50 O1.25'
_cod_original_formula_units_Z    8
_cod_original_formula_weight     57.05
_cod_database_code               1558315
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C14(H14), C17(H17), C18(H18)
2.d Idealised Me refined as rotating group:
 N9(H9A,H9B,H9C)
;
_shelx_res_checksum              3928
_shelx_hkl_checksum              24450
_olex2_submission_special_instructions 'No special instructions were received'