Two Methylsulfanylmethylene Derivatives of Meldrum's Acid
Gould, Robert O.; Harris, Steven G.; McNab, Hamish; Parsons, Simon; Withell, Kirsti; Acta Crystallographica Section C 54 (1998) 234–236; doi:10.1107/S0108270197014170

data_2006999
_publ_section_title
;
 Two Methylsulfanylmethylene Derivatives of Meldrum's Acid
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              234
_journal_page_last               236
_journal_paper_doi               10.1107/S0108270197014170
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         ' C18 H22 O4 S1'
_chemical_formula_sum            'C18 H22 O4 S'
_chemical_formula_weight         334.43
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                93.469(8)
_cell_angle_beta                 113.697(5)
_cell_angle_gamma                97.890(8)
_cell_formula_units_Z            2
_cell_length_a                   9.4818(9)
_cell_length_b                   9.7365(4)
_cell_length_c                   10.6089(10)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    220.0(2)
_cell_measurement_theta_max      22
_cell_measurement_theta_min      20
_cell_volume                     881.08(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    SHELXTL
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      220.0(2)
_diffrn_measurement_device
;
Stoe Stadi-4 diffractometer equipped
with an Oxford Cryosystems low temperature device (Cosier & Glazer, 1986)
;
_diffrn_measurement_method
'\w-\q scans with on-line profile fitting (Clegg, 1981)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.014
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7548
_diffrn_reflns_theta_max         70.17
_diffrn_reflns_theta_min         4.59
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.73
_exptl_absorpt_correction_T_max  0.673
_exptl_absorpt_correction_T_min  0.405
_exptl_absorpt_correction_type   '\y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            ' orange '
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' block '
_exptl_crystal_F_000             357.59
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.22
_refine_ls_extinction_coef       50.0(31)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   1.1073
_refine_ls_hydrogen_treatment    'H atoms placed geometrically after each cycle'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2785
_refine_ls_R_factor_obs          .0338
_refine_ls_shift/esd_max         0.004708
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Weighting: Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         .0402
_reflns_number_observed          2785
_reflns_number_total             3123
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cf1192.cif
_cod_data_source_block           2
_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 
;
_cod_original_cell_volume        881.08(16)
_cod_original_formula_sum        ' C18 H22 O4 S1'
_cod_database_code               2006999