Supramolecular structures of 5-[3-(4-methylphenyl)- and 5-[3-(4-chlorophenyl)-2-propenylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Insuasty, Braulio; Torres, Harlen; Acta Crystallographica Section C 58 (2002) o39–o41; doi:10.1107/S0108270101018765

data_2012461
_publ_section_title
;
 Supramolecular structures of 5-[3-(4-methylphenyl)- and
 5-[3-(4-chlorophenyl)-2-propenylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o39
_journal_page_last               o41
_journal_paper_doi               10.1107/S0108270101018765
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C16 H16 O4'
_chemical_formula_sum            'C16 H16 O4'
_chemical_formula_weight         272.29
_chemical_melting_point          401
_chemical_name_systematic
;
5-(3-(4-methylphenyl)-2-propenylidene]-2,2-dimethyl-[1,3]
dioxane-4,6-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.217(2)
_cell_angle_beta                 114.640(3)
_cell_angle_gamma                113.7590(15)
_cell_formula_units_Z            4
_cell_length_a                   11.2891(3)
_cell_length_b                   11.4128(4)
_cell_length_c                   13.4504(5)
_cell_measurement_reflns_used    6331
_cell_measurement_temperature    120.0(10)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.91
_cell_volume                     1403.88(10)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Kappa-CCD server software (Nonius, 1997)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1976), PLATON (Spek, 2001)'
_computing_publication_material
'SHELXL-97  and WordPerfect macro PRPKAPPA (Ferguson, 2000)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120.0(10)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  Kappa-CCD
_diffrn_measurement_method       '\f scans and \w scans with \k offsets'
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_diffrn_reflns_av_sigmaI/netI    .1011
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_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         2.91
_diffrn_standards_decay_%        negligible
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_exptl_absorpt_correction_T_max  .9986
_exptl_absorpt_correction_T_min  .9908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
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_refine_ls_restrained_S_all      .960
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_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0809P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .1346
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_reflns_number_gt                3359
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_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            sk1522.cif
_cod_data_source_block           3a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1403.88(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2012461
_cod_database_fobs_code          2012461