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_1567018
_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         'C11 H12 N4 S'
_chemical_formula_sum            'C11 H12 N4 S'
_chemical_formula_weight         232.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-09-29 deposited with the CCDC.	2022-05-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.262(19)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.1876(19)
_cell_length_b                   9.2946(14)
_cell_length_c                   12.4426(18)
_cell_measurement_reflns_used    6289
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      68.21
_cell_measurement_theta_min      4.47
_cell_volume                     1141.9(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0400
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.297
_diffrn_reflns_theta_min         4.478
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction 
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_transmission_factor_max   0.7531
_exptl_transmission_factor_min   0.6494
_refine_diff_density_max         0.218
_refine_diff_density_min         -0.206
_refine_diff_density_rms         0.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2087
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0559P)^2^+0.2083P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1789
_reflns_number_total             2087
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc01873j4.cif
_cod_data_source_block           t_a_CCDC1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1567018
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.707
_shelx_estimated_absorpt_t_max   0.767
_shelx_res_checksum              2495
_shelx_hkl_checksum              8415