Allotwinning in a molecular crystal: (1<i>R</i>,3<i>S</i>)-dimethyl 2-oxocyclohexane-1,3-dicarboxylate
Jahangiri, Amita; Fleckhaus, Andre; Lidin, Sven; Strand, Daniel; Acta Crystallographica Section B 69 (2013) 509–513; doi:10.1107/S2052519213018605

data_2105936
_publ_section_title
;
 Allotwinning in a molecular crystal: (1<i>R</i>,3<i>S</i>)-dimethyl
 2-oxocyclohexane-1,3-dicarboxylate
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              509
_journal_page_last               513
_journal_paper_doi               10.1107/S2052519213018605
_journal_volume                  69
_journal_year                    2013
_chemical_formula_sum            'C10 H14 O5'
_chemical_formula_weight         214.2
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  Xmc21
_symmetry_space_group_name_H-M   Xmc21
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_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.8883
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_cell_length_c                   11.6835
_cell_measurement_reflns_used    5939
_cell_measurement_temperature    293
_cell_measurement_theta_max      29.22
_cell_measurement_theta_min      2.69
_cell_volume                     2090.854
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
;
_computing_structure_refinement
;
Petricek, V., Dusek, M. & Palatinus, L. (2006). Jana2006. Structure
Determination Software Programs. Institute of Physics, Praha, Czech Republic.
;
_computing_structure_solution
'Palatinus L., Chapuis G. (2007). J. Appl. Cryst. 40, 786-790'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 16.1829
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            31649
_diffrn_reflns_theta_full        28.81
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.23
_exptl_absorpt_coefficient_mu    0.11
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.6 (release 27-01-2011 CrysAlis171 .NET)
(compiled Jan 27 2011,13:34:29)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.3606
_exptl_crystal_description       cube
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_details
'  3002 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       81E2(7)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_ref   1.34
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    120
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_gt           0.0497
_refine_ls_shift/su_max          0.0421
_refine_ls_shift/su_mean         0.0046
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                3986
_reflns_number_total             7281
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            dk5017.cif
_cod_data_source_block           Phase_II
_cod_database_code               2105936