Crystal Structure, Thermal Decomposition Behavior, and Order−Disorder Transition of the Guest Component of Concomitant Pseudodimorphic Clathrates between 2,2‘-Bis(9-hydroxy-9-fluorenyl)biphenyl Host and Chloroform Guest
Sumarna, Omay; Seidel, Jürgen; Weber, Edwin; Seichter, Wilhelm; Ibragimov, Bakhtiyar T.; Beketov, Kayrat M.; Crystal Growth & Design 3 (2003) 541–; doi:10.1021/cg034013a

data_4505701
_publ_section_title
;
 Crystal Structure, Thermal Decomposition Behavior, and
 Order&#x2212;Disorder Transition of the Guest Component of Concomitant
 Pseudodimorphic Clathrates between
 2,2&#x2018;-Bis(9-hydroxy-9-fluorenyl)biphenyl Host and Chloroform Guest
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              541
_journal_paper_doi               10.1021/cg034013a
_journal_volume                  3
_journal_year                    2003
_chemical_formula_moiety         'C38 H26 O2, C H Cl3'
_chemical_formula_sum            'C39 H27 Cl3 O2'
_chemical_formula_weight         633.96
_chemical_name_systematic
;
2,2'-bis(9-hydroxy-9-fluorenyl)biphenyl, chloroform
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2003-01-26T16:53:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.81(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.977(7)
_cell_length_b                   10.7820(10)
_cell_length_c                   19.184(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      16.1
_cell_measurement_theta_min      10.5
_cell_volume                     6193.0(18)
_computing_cell_refinement
'SET4 and CELDIM in CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_molecular_graphics    'Platon (Spek, 1999)'
_computing_publication_material  'SHELXL97 and WordPerfect'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5151
_diffrn_reflns_theta_full        64.95
_diffrn_reflns_theta_max         64.95
_diffrn_reflns_theta_min         2.95
_diffrn_standards_decay_%        'no decay, variation 0.5'
_diffrn_standards_interval_count 3600
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.390
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         5049
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1316
_refine_ls_R_factor_gt           0.0725
_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^)+(0.1155P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2067
_reflns_number_gt                3082
_reflns_number_total             5049
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034013asi20030326_095637.cif
_cod_data_source_block           comp11
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4505701