The ultrastiff crystals of mucic (galactaric) acid
Karothu, Durga Prasad; Tahir, Ibrahim; Majhi, Sanjit Manohar; Ahmed, Ejaz; Catalano, Luca; Hickey, Niamh T.; Weston, James; Guerin, Sarah; Naumov, Panče; Chemical Science  (2025) –; doi:10.1039/D5SC05888K

data_1576346
_publ_section_title
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 The ultrastiff crystals of mucic (galactaric) acid
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC05888K
_journal_year                    2025
_chemical_formula_moiety         'C6 H10 O8'
_chemical_formula_sum            'C6 H10 O8'
_chemical_formula_weight         210.142
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     dual
_audit_creation_date             2024-08-12
_audit_creation_method
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Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
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_audit_update_record
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2024-08-17 deposited with the CCDC.	2025-11-12 downloaded from the CCDC.
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_cell_angle_alpha                92.264(1)
_cell_angle_beta                 94.208(1)
_cell_angle_gamma                93.549(1)
_cell_formula_units_Z            1
_cell_length_a                   4.9176(2)
_cell_length_b                   5.8208(2)
_cell_length_c                   6.8535(2)
_cell_measurement_reflns_used    8031
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.98
_cell_volume                     195.082(12)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.9943
_diffrn_measured_fraction_theta_max 0.9966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.9943
_diffrn_reflns_Laue_measured_fraction_max 0.9966
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9772
_diffrn_reflns_point_group_measured_fraction_full 0.9943
_diffrn_reflns_point_group_measured_fraction_max 0.9966
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         30.44
_diffrn_reflns_theta_min         2.98
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6717
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0469 after correction.
The Ratio of minimum to maximum transmission is 0.9003.
The \l/2 correction factor is Not present.
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_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_description       block
_exptl_crystal_F_000             110.113
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.5375
_refine_diff_density_min         -0.3273
_refine_diff_density_rms         0.0778
_refine_ls_d_res_high            0.7013
_refine_ls_d_res_low             6.8283
_refine_ls_goodness_of_fit_ref   1.0651
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    10
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0651
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0609P)^2^+0.0775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1089
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              8
_reflns_limit_k_min              -8
_reflns_limit_l_max              9
_reflns_limit_l_min              0
_reflns_number_gt                1123
_reflns_number_total             1180
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d5sc05888k2.cif
_cod_data_source_block           Mucicacid
_cod_database_code               1576346
_olex2_refinement_description
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1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C3(H3a), C2(H2)
2.b Idealised tetrahedral OH refined as rotating group:
 O4(H4), O3(H3), O1(H1)
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_olex2_submission_special_instructions 'No special instructions were received'