Symmetry assisted tuning of bending and brittle multi-component forms of probenecid.
Rao Khandavilli, U. B.; Bhogala, Balakrishna R.; Maguire, Anita R.; Lawrence, Simon E.; Chemical communications (Cambridge, England) 53 (2017) 3381–3384; doi:10.1039/c7cc01091e

data_7119734
_publ_section_title
;
 Symmetry assisted tuning of bending and brittle multi-component forms of
 probenecid.
;
_journal_issue                   23
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3381
_journal_page_last               3384
_journal_paper_doi               10.1039/c7cc01091e
_journal_volume                  53
_journal_year                    2017
_chemical_formula_iupac          'C15 H24 N2 O4 S'
_chemical_formula_sum            'C15 H24 N2 O4 S'
_chemical_formula_weight         328.42
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2017-02-10 deposited with the CCDC.
2017-03-03 downloaded from the CCDC.
;
_cell_angle_alpha                92.355(17)
_cell_angle_beta                 91.732(16)
_cell_angle_gamma                93.192(16)
_cell_formula_units_Z            2
_cell_length_a                   5.718(4)
_cell_length_b                   7.307(4)
_cell_length_c                   21.178(13)
_cell_measurement_reflns_used    1879
_cell_measurement_temperature    300.(2)
_cell_measurement_theta_max      22.7842
_cell_measurement_theta_min      2.8853
_cell_volume                     882.3(10)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300.(2)
_diffrn_detector_area_resol_mean 8.3330
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART X2S'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'doubly curved silicon crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8654
_diffrn_reflns_theta_full        26.61
_diffrn_reflns_theta_max         26.61
_diffrn_reflns_theta_min         3.00
_diffrn_source                   'micro-focus sealed tube'
_diffrn_source_type              'Bruker X2S'
_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.349
_refine_diff_density_min         -0.400
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3550
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0708
_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^)+(0.1054P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1841
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                2108
_reflns_number_total             3550
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc01091e7.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7119734--7119737.cif.'
_cod_original_cell_volume        882.3(9)
_cod_database_code               7119734
_shelx_res_checksum              619