Inclusion adducts of 4,4-bis(4â€™-biphenylyl)cyclohexa-2,5-dienone: a clay mimic organic host
Kumar, V. S. Senthil; Nangia, Ashwini; Chemical Communications  (2001) 2392–; doi:10.1039/b106598j

data_7114716
_publ_section_title
;
 Inclusion adducts of
 4,4-bis(4\^a&#x20AC;&#x2122;-biphenylyl)cyclohexa-2,5-dienone: a clay
 mimic organic host
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2392
_journal_paper_doi               10.1039/b106598j
_journal_year                    2001
_chemical_formula_moiety         '(C30 H22 O) (C4 H10 O2)0.5'
_chemical_formula_sum            'C32 H27 O2'
_chemical_formula_weight         443.54
_chemical_melting_point          401.15
_chemical_name_common            4,4-bis(4'-biphenyl)-2,5-cyclohexadienone
_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                 97.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.464(5)
_cell_length_b                   19.751(4)
_cell_length_c                   9.770(2)
_cell_measurement_temperature    293(2)
_cell_volume                     4869.2(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0728
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11573
_diffrn_reflns_theta_full        28.03
_diffrn_reflns_theta_max         28.03
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         5886
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0618P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.2060
_reflns_number_gt                1352
_reflns_number_total             5886
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106598j.txt
_cod_data_source_block           dmoe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '128 C' was changed to '401.15' - it
was converted from degrees Celsius(C) to
Kelvins(K).

'_symmetry_cell_setting' value 'Monoclinic' changed to
'monoclinic' according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

data name '_atom_site_symmetry_multiplicit' was replaced with
'_atom_site_symmetry_multiplicity' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
;
_cod_original_cell_volume        4868.9(17)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7114716