4,4′-(Fluorene-9,9-diyl)diphenol: a new versatile building block for clathrate type and macrocyclic host‒guest inclusion
Apel, Sylke; Nitsche, Silke; Beketov, Kayrat; Seichter, Wilhelm; Seidel, J.; Weber, Edwin; Journal of the Chemical Society, Perkin Transactions 2  (2001) 1212–; doi:10.1039/b008451o

data_7216937
_publ_section_title
;
 4,4&#x2032;-(Fluorene-9,9-diyl)diphenol: a new versatile building block
 for clathrate type and macrocyclic host--guest inclusion
;
_journal_issue                   7
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 2'
_journal_page_first              1212
_journal_paper_doi               10.1039/b008451o
_journal_year                    2001
_chemical_formula_sum            'C78 H80 O12 S4'
_chemical_formula_weight         1337.66
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 100.000(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.475(2)
_cell_length_b                   13.591(2)
_cell_length_c                   26.899(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     3411.3(10)
_computing_cell_refinement       nonius
_computing_data_collection       nonius
_computing_data_reduction        helena
_computing_molecular_graphics    platon
_computing_publication_material  platon
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'enraf nonius cad4 diffractometer'
_diffrn_measurement_method       'omega 2theat-scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_sigmaI/netI    0.0514
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            7211
_diffrn_reflns_theta_max         74.73
_diffrn_reflns_theta_min         3.34
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 250
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.794
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    none
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1416
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       0.0000(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.023
_refine_ls_goodness_of_fit_obs   1.180
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_restrained_S_obs      1.180
_refine_ls_R_factor_all          0.1911
_refine_ls_R_factor_obs          0.1260
_refine_ls_shift/esd_max         -0.076
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1884P)^2^+7.7581P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3996
_refine_ls_wR_factor_obs         0.3329
_reflns_number_observed          3737
_reflns_number_total             6776
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b008451o.txt
_cod_data_source_block           dd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1884P)^2^+7.7581P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1884P)^2^+7.7581P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7216937