<i>cis</i>-<i>anti</i>-<i>cis</i>-Dicyclohexyl-18-crown-6–thiacetazone–methanol (1/2/2)
Fonari, Marina S.; Ganin, Eduard V.; Simonov, Yurii A.; Wen-Jwu Wang; Acta Crystallographica Section E 62 (2006) o911–o913; doi:10.1107/S1600536806003709

data_2208430
_publ_section_title
;<i>cis</i>-<i>anti</i>-<i>cis</i>-Dicyclohexyl-18-crown-6--thiacetazone--methanol
 (1/2/2)
;
_journal_coeditor_code           SU6265
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o911
_journal_page_last               o913
_journal_paper_doi               10.1107/S1600536806003709
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C20 H36 O6, 2C10 H12 N4 O S, 2C H4 O'
_chemical_formula_moiety         'C20 H36 O6, 2C10 H12 N4 O S, 2C H4 O'
_chemical_formula_sum            'C42 H68 N8 O10 S2'
_chemical_formula_weight         909.16
_chemical_melting_point_gt       240
_chemical_name_common
;
Cis-anti-cis dicyclohexyl-18-crown-6 bis(thiacetazone)
bis methanol clathrate
;
_chemical_name_systematic
;
2,5,8,15,18,21-tricyclo[20.4.0.0^9,14^]hexacosane--bis(4-
acetylaminobenzaldehyde thiosemicarbazone)--methanol (1/1/2)
;
_space_group_IT_number           2
_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
_cell_angle_alpha                93.17(3)
_cell_angle_beta                 91.38(2)
_cell_angle_gamma                118.649(7)
_cell_formula_units_Z            1
_cell_length_a                   9.6712(18)
_cell_length_b                   9.9236(18)
_cell_length_c                   14.849(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      12.50
_cell_measurement_theta_min      4.38
_cell_volume                     1246.6(5)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       2\q/\w
_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  0.0173
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.166
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XSCANS; Siemens, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4371
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.058P)^2^+0.2974P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                3488
_reflns_number_total             4371
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su6265.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>240' was changed to
'240' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '>240' was changed to
'240' - it should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1246.7(5)
_cod_database_code               2208430
_cod_database_fobs_code          2208430