(2<i>Z</i>,3<i>E</i>)-2,3-Bis(2-thienylmethylene)succinic acid methanol hemisolvate
K. N. Venugopala; Deepak Chopra; C. R. Girija; Noor Shahina Begum; G. K. Rao; Acta Crystallographica Section E 63 (2007) o3722–o3722; doi:10.1107/S1600536807037622

data_2214977
_publ_section_title
;
 (2<i>Z</i>,3<i>E</i>)-2,3-Bis(2-thienylmethylene)succinic acid
 methanol hemisolvate
;
_journal_coeditor_code           BI2212
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3722
_journal_page_last               o3722
_journal_paper_doi               10.1107/S1600536807037622
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H10 O4 S2 , 0.5C H4 O'
_chemical_formula_moiety         'C14 H10 O4 S2 , 0.5C H4 O'
_chemical_formula_sum            'C14.5 H12 O4.5 S2'
_chemical_formula_weight         322.36
_chemical_name_systematic
;
(2<i>Z</i>,3<i>E</i>)-2,3-Bis(2-thienylmethylene)succinic acid methanol
hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 101.792(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.042(7)
_cell_length_b                   13.295(6)
_cell_length_c                   16.219(7)
_cell_measurement_reflns_used    560
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.4
_cell_volume                     3175(2)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1999) and CAMERON (Pearce <i>et al.</i>,
1993)
;
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14721
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.06
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.349
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.349
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.009
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2783
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0724
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1453P)^2^+4.5426P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2223
_refine_ls_wR_factor_ref         0.2326
_reflns_number_gt                2407
_reflns_number_total             2783
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2212.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C14.50 H12 O4.50 S2'
_cod_database_code               2214977
_cod_database_fobs_code          2214977