High water soluble agrichemicals by engineered organic salts for reducing adverse environmental impacts
de Sousa Carvalho, Jr., Paulo de Sousa; Guimarães, Gelton Geraldo Fernandes; Diniz, Luan Farinelli; Ellena, Javier A.; Ribeiro, Caue; Green Chemistry  (2019) –; doi:10.1039/C9GC02439E

data_7234675
_publ_section_title
;
 High water soluble agrichemicals by engineered organic salts for reducing
 adverse environmental impacts
;
_journal_name_full               'Green Chemistry'
_journal_paper_doi               10.1039/C9GC02439E
_journal_year                    2019
_chemical_formula_moiety         'C9 H18 N5 S, C4 H3 O4'
_chemical_formula_sum            'C13 H21 N5 O4 S'
_chemical_formula_weight         343.41
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-09-19
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2019-07-05 deposited with the CCDC.    2019-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.5740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5300(3)
_cell_length_b                   9.8310(3)
_cell_length_c                   22.6570(8)
_cell_measurement_reflns_used    6249
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.393
_cell_measurement_theta_min      3.565
_cell_volume                     1766.87(10)
_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(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  KappaCCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            6249
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.393
_diffrn_reflns_theta_min         3.565
_exptl_absorpt_coefficient_mu    0.209
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       prism
_exptl_crystal_F_000             728
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0789
_refine_ls_R_factor_gt           0.0590
_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^)+(0.1230P)^2^+0.4980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1761
_refine_ls_wR_factor_ref         0.1934
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2390
_reflns_number_total             3227
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9gc02439e2.cif
_cod_data_source_block           amt_mal_formii
_cod_database_code               7234675
_shelx_shelxl_version_number     2014/7
_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, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00D,H00E)
2.c Aromatic/amide H refined with riding coordinates:
 N005(H005), N007(H007), N009(H009), C00G(H00P), C00J(H00Q)
2.d Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00L(H00G,H00H,H00I), C00M(H00J,H00K,H00L), C00N(H00M,
 H00N,H00O)
2.e Idealised tetrahedral OH refined as rotating group:
 O008(H008)
;
_shelx_res_checksum              12691
_olex2_submission_special_instructions 'No special instructions were received'