Conformation and Visual Distinction between Urea and Thiourea Derivatives by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea Derivative in the Detection of Water in Dimethylsulfoxide.
Tarai, Arup; Baruah, Jubaraj B.; ACS omega 2 (2017) 6991–7001; doi:10.1021/acsomega.7b01217

data_4516929
_publ_section_title
;
 Conformation and Visual Distinction between Urea and Thiourea Derivatives
 by an Acetate Ion and a Hexafluorosilicate Cocrystal of the Urea
 Derivative in the Detection of Water in Dimethylsulfoxide.
;
_journal_issue                   10
_journal_name_full               'ACS omega'
_journal_page_first              6991
_journal_page_last               7001
_journal_paper_doi               10.1021/acsomega.7b01217
_journal_volume                  2
_journal_year                    2017
_chemical_formula_moiety         '2(C15 H13 N3 O5), 2(C16 H36 N), F6 Si'
_chemical_formula_sum            'C62 H98 F6 N8 O10 Si'
_chemical_formula_weight         1257.57
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                93.988(4)
_cell_angle_beta                 96.865(4)
_cell_angle_gamma                109.357(4)
_cell_formula_units_Z            4
_cell_length_a                   13.6859(6)
_cell_length_b                   17.7916(7)
_cell_length_c                   30.7988(14)
_cell_measurement_reflns_used    10540
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.01
_cell_measurement_theta_min      3.40
_cell_volume                     6976.8(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0586
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            55807
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         2.921
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_description       Block
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         25235
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_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1709
_refine_ls_R_factor_gt           0.0935
_refine_ls_shift/su_max          0.111
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+10.3591P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1862
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12117
_reflns_number_total             25235
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b01217_si_001.cif
_cod_data_source_block           4L1.4TBA.2SIF6
_cod_original_cell_volume        6976.8(5)
_cod_database_code               4516929
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10797
_shelx_hkl_checksum              14128