A new organic zeolite created by molecular aggregation of 1,1-bis(3,4-dihydroxyphenyl)cyclohexane in the solid state
Yoshizawa, Kazuhiro; Toyota, Shinji; Toda, Fumio; Kato, Masako; Csöregh, Ingeborg; CrystEngComm 9 (2007) 786–; doi:10.1039/b705163h

data_7202910
_publ_section_title
;
 A new organic zeolite created by molecular aggregation of
 1,1-bis(3,4-dihydroxyphenyl)cyclohexane in the solid state
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              786
_journal_paper_doi               10.1039/b705163h
_journal_volume                  9
_journal_year                    2007
_chemical_formula_moiety         '(C18 H20 O4),(C6 H6)'
_chemical_formula_sum            'C24 H26 O4'
_chemical_formula_weight         378.45
_chemical_name_common
'1,1-bis(cathecolyl)cyclohexane.benzene (1:1) complex'
_chemical_name_systematic
;
1,1-bis(cathecolyl)cyclohexane.benzene (1:1) complex
;
_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
_audit_creation_method
;
from SHELXL-97 and manual editing
;
_cell_angle_alpha                90.00
_cell_angle_beta                 110.90(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.146(2)
_cell_length_b                   17.455(2)
_cell_length_c                   12.088(2)
_cell_measurement_temperature    298(2)
_cell_volume                     1999.9(6)
_computing_cell_refinement
'STOE & CIE GmbH 1997 (Publications 4805-014)'
_computing_data_collection
'STOE & CIE GmbH 1997 (Publications 4805-014)'
_computing_data_reduction
'STOE & CIE GmbH 1997 (Publications 4805-014)'
_computing_molecular_graphics    'SHELXTL/XP (Sheldrick, 1990)'
_computing_publication_material
;
SHELXL-97 (Sheldrick, 1997) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'area detector scans (phi)'
_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  0.1034
_diffrn_reflns_av_sigmaI/netI    0.0789
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            14887
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.15
_diffrn_standards_number         5000
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.937
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3837
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.937
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0855P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2294
_reflns_number_total             3837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705163h.txt
_cod_data_source_block           bccb
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_hydrogen_treatment' value 'refu' changed to
'refU' 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      'P 2(1)/a'
_cod_database_code               7202910