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_7202909
_publ_section_title
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 A new organic zeolite created by molecular aggregation of
 1,1-bis(3,4-dihydroxyphenyl)cyclohexane in the solid state
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_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         'C20 H24 O2'
_chemical_formula_sum            'C20 H24 O2'
_chemical_formula_weight         296.39
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1680(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5009(8)
_cell_length_b                   9.8934(5)
_cell_length_c                   14.9322(11)
_cell_measurement_temperature    173(2)
_cell_volume                     1573.44(18)
_computing_cell_refinement
;
Rigaku/MSC and Rogaku Corporation (2005).
Crystal Structure 3.7.0. Single Crystal Structure Analysis Software.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381--5209.
Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan.
;
_computing_data_collection
;
Rigaku/MSC and Rogaku Corporation (2005).
Crystal Structure 3.7.0. Single Crystal Structure Analysis Software.
Rigaku/MSC, 9009 New Trails Drive, The Woodlands, TX, USA 77381--5209.
Rigaku, 3-9-12 Akishima, Tokyo 196-8666, Japan.
;
_computing_data_reduction
;
Watkin, D. J., Prout, C. K. Carruthers, J. R. & Betteridge, P. W. (1996).
CRYSTALS, Issue 10, Chemical Crystallography Laboratory, Oxford, UK.
;
_computing_molecular_graphics    'SHELXTL/XP (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.718
_diffrn_measured_fraction_theta_max 0.718
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8766
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.49
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_correction_T_min  0.9572
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.231
_refine_diff_density_min         -0.207
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         2594
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0415P)^2^+0.5900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2412
_reflns_number_total             2594
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705163h.txt
_cod_data_source_block           1c
_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.

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               7202909