Racemic α,α'-<i>o</i>-Xylylene-1,1'-bis[(3,5-dimethyl-5,6-dihydro-1,3,5-triazine-6-spiro-9'-fluorene)-2,4(1<i>H</i>,3<i>H</i>)-dione]
Robinson, P. D.; Gong, Y.; Bausch, M. J.; Acta Crystallographica Section C 52 (1996) 2337–2340; doi:10.1107/S010827019600621X

data_2005360
_publ_section_title
;Racemic
 \a,\a'-<i>o</i>-Xylylene-1,1'-bis[(3,5-dimethyl-5,6-dihydro-1,3,5-triazine-6-spiro-9'-fluorene)-2,4(1<i>H</i>,3<i>H</i>)-dione]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2337
_journal_page_last               2340
_journal_paper_doi               10.1107/S010827019600621X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C42 H36 N6 O4'
_chemical_formula_sum            'C42 H36 N6 O4'
_chemical_formula_weight         688.78
_chemical_name_systematic
;
Racemic 1,1'-o-Xylylene-bis[3,5-dimethyl-hexahydro-
s-triazine-2,4(1H,3H)-dione-6-spiro-9''-fluorene]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.
_cell_angle_beta                 102.90(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   14.153(6)
_cell_length_b                   14.054(4)
_cell_length_c                   17.959(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.4
_cell_measurement_theta_min      10.0
_cell_volume                     3482(2)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) in TEXSAN'
_computing_publication_material  'TEXSAN FINISH, PLATON (Spek, 1990)'
_computing_structure_refinement  'TEXSAN LS'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC-5S'
_diffrn_measurement_method
'\w scan (rate 4\% min^-1^ in \w, 3 repetitions maximum)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6685
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.32
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.57
_refine_ls_hydrogen_treatment    'noref (riding with C---H = 0.95\%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         2177
_refine_ls_R_factor_obs          0.063
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2177
_reflns_number_total             6411
_reflns_observed_criterion       I>1.75\s(I)
_cod_data_source_file            fg1188.cif
_cod_data_source_block           default
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2005360