Biomass-derived polyol esters as sustainable phase change materials for renewable energy storage
Gwóźdź, Magdalena; Markiewicz, Marta; Stolte, Stefan; Chrobok, Anna; Turner, David R.; Matuszek, Karolina; Brzęczek-Szafran, Alina; Green Chemistry 26 (2024) 11259–11271; doi:10.1039/D4GC03460K

data_7249451
_publ_section_title
;
 Biomass-derived polyol esters as sustainable phase change materials for
 renewable energy storage
;
_journal_issue                   22
_journal_name_full               'Green Chemistry'
_journal_page_first              11259
_journal_page_last               11271
_journal_paper_doi               10.1039/D4GC03460K
_journal_volume                  26
_journal_year                    2024
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C28 H54 O6'
_chemical_formula_sum            'C28 H54 O6'
_chemical_formula_weight         486.71
_chemical_melting_point          340
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_Int_Tables_number      5
_audit_creation_date             2023-12-07
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-11 deposited with the CCDC.	2024-09-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.42(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.492(4)
_cell_length_b                   4.754(1)
_cell_length_c                   34.846(7)
_cell_measurement_reflns_used    2550
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      1.7
_cell_volume                     2866.5(11)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.9942
_diffrn_measured_fraction_theta_max 0.8200
_diffrn_measurement_device_type  'Dectris Eiger 16m'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_Laue_measured_fraction_full 0.9942
_diffrn_reflns_Laue_measured_fraction_max 0.8200
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            23610
_diffrn_reflns_point_group_measured_fraction_full 0.9902
_diffrn_reflns_point_group_measured_fraction_max 0.8053
_diffrn_reflns_theta_full        25.2417
_diffrn_reflns_theta_max         32.20
_diffrn_reflns_theta_min         1.77
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    0.077
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       needle
_exptl_crystal_F_000             1080.661
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_refine_diff_density_max         0.4557
_refine_diff_density_min         -0.7366
_refine_diff_density_rms         0.2089
_refine_ls_abs_structure_details
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   -0.0(6)
_refine_ls_d_res_high            0.6668
_refine_ls_d_res_low             11.4902
_refine_ls_goodness_of_fit_ref   0.9969
_refine_ls_matrix_type           full
_refine_ls_number_constraints    78
_refine_ls_number_parameters     317
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.9968
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          -0.0009
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1587P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2201
_reflns_Friedel_coverage         0.787
_reflns_limit_h_max              24
_reflns_limit_h_min              -24
_reflns_limit_k_max              6
_reflns_limit_k_min              -6
_reflns_limit_l_max              46
_reflns_limit_l_min              -46
_reflns_number_gt                7128
_reflns_number_total             8137
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d4gc03460k3.cif
_cod_data_source_block           C12_TA_C12
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value '340K' was changed to '340'
-- the value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7249451--7249452.cif.
;
_cod_original_cell_volume        2866.5(10)
_cod_original_sg_symbol_Hall     ' C 2y'
_cod_database_code               7249451
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'