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_7202911
_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         '(C18 H20 O4),(C8 H10)'
_chemical_formula_sum            'C26 H30 O4'
_chemical_formula_weight         406.50
_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           SHELXL-97
_cell_angle_alpha                93.276(4)
_cell_angle_beta                 96.005(3)
_cell_angle_gamma                107.958(5)
_cell_formula_units_Z            4
_cell_length_a                   10.263(4)
_cell_length_b                   12.628(4)
_cell_length_c                   17.701(6)
_cell_measurement_temperature    173(2)
_cell_volume                     2160.6(13)
_computing_cell_refinement
;
Rigaku/MSC and Rigaku 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 Rigaku 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 0.946
_diffrn_measured_fraction_theta_max 0.946
_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  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0322
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16992
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.9680
_exptl_absorpt_correction_T_min  0.9489
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.233
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         9375
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0480
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0760P)^2^+0.1350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1308
_refine_ls_wR_factor_ref         0.1392
_reflns_number_gt                7081
_reflns_number_total             9375
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705163h.txt
_cod_data_source_block           bccx
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
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_cod_original_cell_volume        2160.7(13)
_cod_database_code               7202911