Stimuli responsive gelation of <i>tert</i>-butylacetic acid based LMOGs - applications in remediation of marine oil spills, dye removal and heavy metal sensing.
Bhardwaj, Varsha; Patel, Ajaykumar M.; Ballabh, Amar; Soft matter 19 (2023) 8595–8603; doi:10.1039/d3sm00960b

data_1570177
_publ_section_title
;
 Stimuli responsive gelation of <i>tert</i>-butylacetic acid based LMOGs -
 applications in remediation of marine oil spills, dye removal and heavy
 metal sensing.
;
_journal_issue                   44
_journal_name_full               'Soft matter'
_journal_page_first              8595
_journal_page_last               8603
_journal_paper_doi               10.1039/d3sm00960b
_journal_volume                  19
_journal_year                    2023
_chemical_formula_moiety         '0.157(C12 H23 N O)'
_chemical_formula_sum            'C1.88 H3.61 N0.16 O0.16'
_chemical_formula_weight         30.95
_chemical_name_systematic        N-cyclohexyl-3,3-dimethylbutanamide
_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             2023-07-25
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-07-25 deposited with the CCDC.	2023-10-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.07(4)
_cell_angle_gamma                90
_cell_formula_units_Z            51
_cell_length_a                   23.20(3)
_cell_length_b                   10.861(13)
_cell_length_c                   10.066(13)
_cell_measurement_reflns_used    15253
_cell_measurement_temperature    140.0
_cell_measurement_theta_max      25.245
_cell_measurement_theta_min      2.070
_cell_volume                     2536(6)
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEX-II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2183
_diffrn_reflns_av_unetI/netI     0.2623
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14766
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_min         2.070
_diffrn_source                   Mo
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91788
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
'CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction)'
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.033
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_preparation       'ACID CHLORIDE REACTED WITH AMINE'
_exptl_crystal_recrystallization_method
'SOLUTION CRYSTALLIAZATION AT LOW TEMPERATURE'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.208
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.867
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         4452
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.2741
_refine_ls_R_factor_gt           0.0927
_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^)+(0.1345P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2136
_refine_ls_wR_factor_ref         0.3467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1222
_reflns_number_total             4452
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3sm00960b2.cif
_cod_data_source_block           o1_a
_cod_depositor_comments          'Adding full bibliography for 1570177.cif.'
_cod_original_cell_volume        2537(6)
_cod_database_code               1570177
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.994
_shelx_estimated_absorpt_t_min   0.994
_exptl_absorpt_special_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.'
_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:
 C00A(H00C), C00E(H00)
2.b Secondary CH2 refined with riding coordinates:
 C008(H00A,H00B), C00D(H00Z,H), C00F(H00G,H00H), C00G(H1,HA), C00K(H00L,H00M),
 C00M(H4,HF), C00N(H00Q,H00R), C00O(H00S,H00T), C00P(H00U,H00V), C00Q(H5,HG),
 C00R(H6,HH), C00S(H7,HI)
2.c Aromatic/amide H refined with riding coordinates:
 N003(H003), N004(H004)
2.d Idealised Me refined as rotating group:
 C00B(H00D,H00E,H00F), C00C(H00W,H00X,H00Y), C00H(H00I,H00J,H00K), C00I(H2,HB,
 HC), C00J(H3,HD,HE), C00L(H00N,H00O,H00P)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'