<i>trans</i>-3,3'-Bis(diphenylhydroxymethyl)stilbene–benzene (3/4)
Ohba, Shigeru; Hiratsuka, Takaichi; Tanaka, Koichi; Acta Crystallographica Section E 58 (2002) o1013–o1015; doi:10.1107/S1600536802014095

data_2201288
_publ_section_title
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 <i>trans</i>-3,3'-Bis(diphenylhydroxymethyl)stilbene--benzene (3/4)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1013
_journal_page_last               o1015
_journal_paper_doi               10.1107/S1600536802014095
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          '3C40 H32 O2 , 4C6 H6'
_chemical_formula_moiety         '3C40 H32 O2 , 4C6 H6'
_chemical_formula_sum            'C144 H120 O6'
_chemical_formula_weight         1946.52
_chemical_name_systematic
;
trans-3,3'-Bis(diphenylhydroxymethyl)stilbene-benzene (3/4)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.61(2)
_cell_angle_beta                 98.53(2)
_cell_angle_gamma                96.030(13)
_cell_formula_units_Z            1
_cell_length_a                   12.972(2)
_cell_length_b                   23.653(4)
_cell_length_c                   9.304(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      10.0
_cell_volume                     2749.0(14)
_computing_cell_refinement       'WinAFC Diffractometer Control Software'
_computing_data_collection
'WinAFC Diffractometer Control Software (Rigaku, 1999)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 2001)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10329
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        0.72
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     688
_refine_ls_number_reflns         9676
_refine_ls_R_factor_gt           0.051
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0579P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.155
_reflns_number_gt                4109
_reflns_number_total             9676
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6176.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 
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_cod_database_code               2201288