Can a small amount of crystal solvent be overlooked or have no structural effect? Isomorphous non-stoichiometric hydrates (pseudo-polymorphs): the case of salicylaldehyde thiosemicarbazone
Monfared, Hassan Hosseini; Chamayou, Anne-Christine; Khajeh, Soliman; Janiak, Christoph; CrystEngComm 12 (2010) 3526–; doi:10.1039/c0ce00041h

data_7212751
_publ_section_title
;
 Can a small amount of crystal solvent be overlooked or have no structural
 effect? Isomorphous non-stoichiometric hydrates (pseudo-polymorphs): the
 case of salicylaldehyde thiosemicarbazone
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3526
_journal_paper_doi               10.1039/c0ce00041h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C8 H9 N3 O S, 0.17(H2 O)'
_chemical_formula_sum            'C8 H9.34 N3 O1.17 S'
_chemical_formula_weight         198.31
_chemical_name_common
;
Salicylaldehyde thiosemicarbazone 0.17hydrate; (E)-2-(2-
hydroxybenzylidene)hydrazinecarbothioamide 0.17hydrate
;
_chemical_name_systematic
;
Salicylaldehyde thiosemicarbazone 0.17hydrate;
(E)-2-(2-hydroxybenzylidene)hydrazinecarbothioamide 0.17hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 115.3670(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.7595(6)
_cell_length_b                   14.2594(6)
_cell_length_c                   10.4876(4)
_cell_measurement_reflns_used    4993
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.44
_cell_measurement_theta_min      2.17
_cell_volume                     1859.29(13)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'DIAMOND (Crystal Impact, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0179
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9341
_diffrn_reflns_theta_full        26.59
_diffrn_reflns_theta_max         26.59
_diffrn_reflns_theta_min         2.17
_exptl_absorpt_coefficient_mu    0.313
_exptl_absorpt_correction_T_max  0.9120
_exptl_absorpt_correction_T_min  0.8721
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             830
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1952
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0389P)^2^+1.6872P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0857
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                1762
_reflns_number_total             1952
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ce00041h.txt
_cod_data_source_block           sk-64
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7212751