Inclusion of chlorophenols by 4,4'-(cyclohexane-1,1-diyl)diphenol: structures and kinetics of decomposition
Luigi R. Nassimbeni; Hong Su; Acta Crystallographica Section C 63 (2007) o319–o322; doi:10.1107/S0108270107013352

data_2015985
_publ_section_title
;
 Inclusion of chlorophenols by 4,4'-(cyclohexane-1,1-diyl)diphenol:
 structures and kinetics of decomposition
;
_journal_coeditor_code           GD3095
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o319
_journal_page_last               o322
_journal_paper_doi               10.1107/S0108270107013352
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H20 O2 , C6 H5 Cl O'
_chemical_formula_moiety         'C18 H20 O2 , C6 H5 Cl O'
_chemical_formula_sum            'C24 H25 Cl O3'
_chemical_formula_weight         396.89
_chemical_name_systematic
;
4,4'-(cyclohexane-1,1'-diyl)diphenol--4-chlorophenol (1/1)
;
_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           SHELXL97
_cell_angle_alpha                99.7050(10)
_cell_angle_beta                 92.3660(10)
_cell_angle_gamma                105.376(2)
_cell_formula_units_Z            2
_cell_length_a                   6.2593(2)
_cell_length_b                   10.8408(3)
_cell_length_c                   15.6476(6)
_cell_measurement_reflns_used    19130
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      25.63
_cell_measurement_theta_min      3.53
_cell_volume                     1004.99(6)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2000)'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics
'X-SEED (Barbour, 2001) and ORTEPIII (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '1.2\% \f scans and \w 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  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0600
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19130
_diffrn_reflns_theta_full        25.63
_diffrn_reflns_theta_max         25.63
_diffrn_reflns_theta_min         3.53
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.9832
_exptl_absorpt_correction_T_min  0.9128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.512
_refine_ls_extinction_coef       0.015(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3773
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0470
_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^)+(0.0469P)^2^+0.3889P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1001
_refine_ls_wR_factor_ref         0.1185
_reflns_number_gt                2425
_reflns_number_total             3773
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd3095.cif
_cod_data_source_block           II
_cod_database_code               2015985
_cod_database_fobs_code          2015985