Pseudopolymorphism of an adamantane-based bisphenol containing water molecules: a role of clathrate hydrates in hydrogen-bonded networks
Tominaga, Masahide; Masu, Hyuma; Azumaya, Isao; CrystEngComm 13 (2011) 5299–; doi:10.1039/c1ce05253e

data_7206401
_publ_section_title
;
 Pseudopolymorphism of an adamantane-based bisphenol containing water
 molecules: a role of clathrate hydrates in hydrogen-bonded networks
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              5299
_journal_paper_doi               10.1039/c1ce05253e
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C22 H22 Cl2 O2, H2 O'
_chemical_formula_sum            'C22 H24 Cl2 O3'
_chemical_formula_weight         407.31
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   23.981(7)
_cell_length_b                   23.981(7)
_cell_length_c                   17.162(5)
_cell_measurement_reflns_used    3873
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.29
_cell_volume                     8547(4)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'omega 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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14225
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.24
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.8990
_exptl_absorpt_correction_T_min  0.8686
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            coloueless
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             3852
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.711
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         3961
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0508
_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^)+(0.0687P)^2^+17.3128P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1368
_refine_ls_wR_factor_ref         0.1484
_reflns_number_gt                3041
_reflns_number_total             3961
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05253e.txt
_cod_data_source_block           a1007241mas
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        8548(4)
_cod_original_sg_symbol_H-M      'R-3 '
_cod_database_code               7206401