Pasteur's tartaramide/malamide quasiracemates: new entries and departures from near inversion symmetry
Pinter, Emily N.; Cantrell, Lee S.; Day, Graeme M.; Wheeler, Kraig A.; CrystEngComm 20 (2018) 4213–; doi:10.1039/C8CE00791H

data_7230990
_publ_section_title
;
 Pasteur's tartaramide/malamide quasiracemates: new entries and departures
 from near inversion symmetry
;
_journal_issue                   30
_journal_name_full               CrystEngComm
_journal_page_first              4213
_journal_paper_doi               10.1039/C8CE00791H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C12 H24 N2 O4'
_chemical_formula_sum            'C12 H24 N2 O4'
_chemical_formula_weight         260.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-24 deposited with the CCDC.
2018-06-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.049(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.08
_cell_measurement_theta_min      2.79
_cell_volume                     1422.79(10)
_computing_cell_refinement       APEX2
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_computing_data_reduction
;
SADABS (Bruker, 2013) and XPREP (Bruker, 2013)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
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_diffrn_ambient_temperature      100(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0157
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_diffrn_reflns_limit_h_max       38
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 1.000
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_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.116
_diffrn_reflns_theta_min         2.788
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.638
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_exptl_absorpt_process_details   'SADABS-2014/7, Bruker AXS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.215
_exptl_crystal_description       'transparent plate'
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.128
_exptl_crystal_size_min          0.111
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_refine_diff_density_min         -0.155
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         1307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0630P)^2^+1.3147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1188
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1211
_reflns_number_total             1307
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00791h2.cif
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_cod_depositor_comments
'Adding full bibliography for 7230989--7230996.cif.'
_cod_database_code               7230990
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.793
_shelx_estimated_absorpt_t_max   0.922
_exptl_absorpt_special_details   0
_shelx_res_checksum              67629