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_7206400
_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           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                73.8690(10)
_cell_angle_beta                 84.3740(10)
_cell_angle_gamma                89.4510(10)
_cell_formula_units_Z            2
_cell_length_a                   7.6152(7)
_cell_length_b                   9.7211(9)
_cell_length_c                   13.3979(12)
_cell_measurement_reflns_used    2251
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.66
_cell_measurement_theta_min      2.69
_cell_volume                     948.02(15)
_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      100
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.853
_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  0.0100
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4706
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         27.23
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.363
_exptl_absorpt_correction_T_max  0.9821
_exptl_absorpt_correction_T_min  0.8683
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0561P)^2^+0.5377P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0996
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                3116
_reflns_number_total             3616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05253e.txt
_cod_data_source_block           a1007261mas
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P-1 '
_cod_database_code               7206400