A rechargeable molecular solar thermal system below 0 °C
Shangguan, Zhichun; Sun, Wenjin; Zhang, Zhao-Yang; Fang, Dong; Wang, Zhihang; Wu, Si; Deng, Chao; Huang, Xianhui; He, Yixin; Wang, Ruzhu; Li, Tingxian; Moth-Poulsen, Kasper; Li, Tao; Chemical Science  (2022) –; doi:10.1039/D2SC01873J

data_1567017
_publ_section_title
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 A rechargeable molecular solar thermal system below 0 \%C
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_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC01873J
_journal_year                    2022
_chemical_formula_moiety         'C17 H22 N4 S'
_chemical_formula_sum            'C17 H22 N4 S'
_chemical_formula_weight         314.44
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
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2021-09-29 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                87.1020(10)
_cell_angle_beta                 88.922(2)
_cell_angle_gamma                73.340(2)
_cell_formula_units_Z            4
_cell_length_a                   5.6168(2)
_cell_length_b                   8.1750(2)
_cell_length_c                   39.0525(10)
_cell_measurement_reflns_used    9525
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      68.18
_cell_measurement_theta_min      3.40
_cell_volume                     1715.70(9)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0660
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            34076
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.399
_exptl_absorpt_coefficient_mu    1.680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6567
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         6270
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.3850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1155
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4630
_reflns_number_total             6270
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01873j4.cif
_cod_data_source_block           t_a
_cod_database_code               1567017
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.799
_shelx_estimated_absorpt_t_max   0.850
_shelx_res_checksum              9901
_shelx_hkl_checksum              93067