The Supramolecular Assemblies ofN-Phthalimide Protected (E)- and (Z)-4-Amino-2-butenyl 5-Substituted Pyrimidine Derivatives: From Dimers to Two-Dimensional and Three-Dimensional Networks
Cetina, Mario; Nagl, Ante; Krištafor, Vedran; Benci, Krešimir; Mintas, Mladen; Crystal Growth & Design 8 (2008) 2975–; doi:10.1021/cg800090n

data_4503591
_publ_section_title
;
 The Supramolecular Assemblies ofN-Phthalimide Protected (E)- and
 (Z)-4-Amino-2-butenyl 5-Substituted Pyrimidine Derivatives: From Dimers
 to Two-Dimensional and Three-Dimensional Networks
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2975
_journal_paper_doi               10.1021/cg800090n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C16 H12 F N3 O4'
_chemical_formula_sum            'C16 H12 F N3 O4'
_chemical_formula_weight         329.29
_chemical_melting_point          468.5(15)
_chemical_name_systematic
;
(Z)-1-[4-(N-Phthalimido)-2-butenyl]-5-fluorouracil
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                77.454(5)
_cell_angle_beta                 83.765(5)
_cell_angle_gamma                61.683(6)
_cell_formula_units_Z            4
_cell_length_a                   9.8863(6)
_cell_length_b                   10.3331(6)
_cell_length_c                   16.5554(9)
_cell_measurement_reflns_used    11216
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.1702
_cell_measurement_theta_min      3.7798
_cell_volume                     1453.28(17)
_computing_cell_refinement       'CrysAlisCCD (Oxford, 2007)'
_computing_data_collection       'CrysAlisCCD (Oxford, 2007)'
_computing_data_reduction        'CrysAlisRED (Oxford, 2007)'
_computing_molecular_graphics    'PLATON (Spek, 2003) & MERCURY (Macrae, 2006)'
_computing_publication_material  'PLATON (Spek, 2003) & MERCURY (Macrae, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 16.3426
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur2 Diffractometer'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37487
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         3.79
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.132
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0916
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1252
_reflns_number_gt                3468
_reflns_number_total             6343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg800090n-file002.cif
_cod_data_source_block           KB43
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '467:470' was changed to '468.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom&difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_cell_volume        1453.28(15)
_cod_original_sg_symbol_H-M      'P - 1'
_cod_database_code               4503591