5,5-Diethyl-1-methyl-1<i>H</i>,2<i>H</i>,3<i>H</i>,5<i>H</i>-pyrimidine-2-spiro-9'-fluorene-4,6-dione
Gong, Y.; Robinson, P. D.; Bausch, M. J.; Acta Crystallographica Section C 52 (1996) 2081–2084; doi:10.1107/S0108270196001485

data_2005242
_publ_section_title
5,5-Diethyl-1-methyl-1<i>H</i>,2<i>H</i>,3<i>H</i>,5<i>H</i>-pyrimidine-2-spiro-9'-fluorene-4,6-dione
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2081
_journal_page_last               2084
_journal_paper_doi               10.1107/S0108270196001485
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C21 H22 N2 O2'
_chemical_formula_weight         334.42
_chemical_name_systematic
;
5,5-diethyl-1-methyl-(1H,2H,3H,5H)-hexahydropyrimidine-4,6-dione-2-
spiro-9'-fluorene
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.557(9)
_cell_length_b                   13.138(4)
_cell_length_c                   17.899(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      9.4
_cell_measurement_theta_min      8.7
_cell_volume                     3658(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1988)
;
_computing_data_reduction
;
 PROCESS TEXSAN (Molecular Structure Corporation, 1985)
;
_computing_molecular_graphics    'ORTEP (Johnson, 1965) TEXSAN'
_computing_publication_material  'FINISH TEXSAN; PLATON (Spek, 1990)'
_computing_structure_refinement  'LS TEXSAN'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       'Rigaku AFC5S diffractometer'
_diffrn_measurement_method
'\w scans (rate 3\% min^-1^ in \w, max. 3 repetitions)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         x-ray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6535
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .073
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.214
_exptl_crystal_description       bladed
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.0
_refine_ls_extinction_method
;
none
;
_refine_ls_goodness_of_fit_obs   1.38
_refine_ls_hydrogen_treatment    'noref (riding, C-H 0.95 \%A)'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1329
_refine_ls_R_factor_obs          0.048
_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         0.044
_reflns_number_observed          1329
_reflns_number_total             3421
_reflns_observed_criterion       '[I > 2.0\s(I)]'
_cod_data_source_file            fg1159.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_cell_volume        3658(4)
_cod_database_code               2005242