Polymorphism and molecular conformations of nicosulfuron: structure, properties and desolvation process
Liu, Yu; Jia, Lina; Wu, Songgu; Xu, Shijie; Zhang, Xu; Jiang, Shuang; Gong, Junbo; CrystEngComm 21 (2019) 2790–; doi:10.1039/C8CE02074D

data_7232534
_publ_section_title
;
 Polymorphism and molecular conformations of nicosulfuron: structure,
 properties and desolvation process
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2790
_journal_paper_doi               10.1039/C8CE02074D
_journal_volume                  21
_journal_year                    2019
_chemical_formula_moiety         'C15 H18 N6 O6 S,H2O'
_chemical_formula_sum            'C15 H20 N6 O7 S'
_chemical_formula_weight         428.43
_chemical_name_systematic        nicosulfuron
_chemical_properties_physical    Heat-sensitive
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-12-03 deposited with the CCDC.    2019-03-22 downloaded from the CCDC.
;
_cell_angle_alpha                67.42(3)
_cell_angle_beta                 77.79(3)
_cell_angle_gamma                83.87(3)
_cell_formula_units_Z            8
_cell_length_a                   14.141(3)
_cell_length_b                   15.307(3)
_cell_length_c                   19.905(4)
_cell_measurement_reflns_used    8171
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9024
_cell_measurement_theta_min      1.4413
_cell_volume                     3886.7(17)
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0885
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_number            36555
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9742
_exptl_absorpt_correction_T_min  0.9576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.622
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1112
_refine_ls_number_reflns         13628
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.1333
_refine_ls_R_factor_gt           0.0873
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0985P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                8808
_reflns_number_total             13628
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8ce02074d2.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232534--7232536.cif.
;
_cod_original_cell_volume        3886.9(13)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7232534