A cyclic dimer of ethyleneglycol maleate
Foxon, Simon P.; Semlyen, J. Anthony; Wood, Barry R.; Acta Crystallographica Section C 55 (1999) IUC9900115–; doi:10.1107/S0108270199098704

data_2009056
_publ_section_title
;
 A cyclic dimer of ethyleneglycol maleate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              IUC9900115
_journal_paper_doi               10.1107/S0108270199098704
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C12 H12 O8'
_chemical_formula_structural     '[CH2CH2O.CO.CHCH.CO.O]2'
_chemical_formula_sum            'C12 H12 O8'
_chemical_formula_weight         284.22
_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            4
_cell_length_a                   9.929(3)
_cell_length_b                   8.895(2)
_cell_length_c                   14.482(4)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      6.4
_cell_measurement_theta_min      4.6
_cell_volume                     1279.0(6)
_computing_cell_refinement       'MSC/AFC6S Diffractometer Control Software'
_computing_data_collection
'MSC/AFC-6S Diffractometer Control Software (MSC, 1992a)'
_computing_data_reduction        'TEXSAN (MSC, 1992b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Rigaku AFC6S'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            1127
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.11
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.179
_refine_ls_extinction_coef       0.021(3)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     92
_refine_ls_number_reflns         1127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0361
_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^)+(0.0668P)^2^+0.1215P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                854
_reflns_number_total             1127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0166.cif
_cod_data_source_block           QA0166
_cod_database_code               2009056