Crystal Structure of a Host-guest Complex of 4,4'-Ethylidenebisphenol and 5-Chloro-2-methyl-4-isothiazoline-3-one
Sekine, Akiko; Jomoto, Kohei; Uekusa, Hidehiro; Ohashi, Yuji; Yagi, Minoru; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x45–x46; doi:10.2116/analscix.19.x45

data_1100672
_publ_section_title
;
 Crystal Structure of a Host-guest Complex of 4,4'-Ethylidenebisphenol
 and 5-Chloro-2-methyl-4-isothiazoline-3-one
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x45
_journal_page_last               x46
_journal_paper_doi               10.2116/analscix.19.x45
_journal_volume                  19
_journal_year                    2003
_chemical_formula_sum            'C18 H18 Cl N O3 S'
_chemical_formula_weight         363.84
_chemical_name_common
;
5-chloro-2-methyl-4-isothiazoline-3-one and 4,4'-ethylidenebisphenol
;
_chemical_name_systematic
;
5-chloro-2-methyl-4-isothiazoline-3-one 4,4'-ethane-1,1-diyldiphenol
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 105.48(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.152(6)
_cell_length_b                   10.127(5)
_cell_length_c                   11.450(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      25.0
_cell_volume                     1805.0(13)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  AFC5R
_diffrn_measurement_method       '\w-2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4293
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        -0.1
_diffrn_standards_number         150
_exptl_absorpt_coefficient_mu    0.342
_exptl_absorpt_correction_T_max  0.9713
_exptl_absorpt_correction_T_min  0.9392
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   North
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
_exptl_crystal_preparation
;
recrystallized from methanol solution
;
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.401
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       ?
_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     229
_refine_ls_number_reflns         4144
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0582P)^2^+0.6064P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1460
_reflns_number_gt                2436
_reflns_number_total             4144
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'PSI-SCAN' changed to 'psi-scan'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               1100672