NIR light-driving deflagration of energetic copper complexes through photothermal effect
Tan, Bin; Chen, Chao; Chen, Yun-Rui; Zhang, Jie; Yang, Guo-Yu; CrystEngComm  (2022) –; doi:10.1039/D2CE01166B

data_7245599
_publ_section_title
;
 NIR light-driving deflagration of energetic copper complexes through
 photothermal effect
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01166B
_journal_year                    2022
_chemical_formula_moiety         'C21 H11 Cl3 Cu2 N6 O21, H2 O'
_chemical_formula_sum            'C21 H13 Cl3 Cu2 N6 O22'
_chemical_formula_weight         934.80
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2022-08-04 deposited with the CCDC.	2022-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                111.203(5)
_cell_angle_beta                 104.809(4)
_cell_angle_gamma                99.771(4)
_cell_formula_units_Z            2
_cell_length_a                   8.1404(3)
_cell_length_b                   14.6857(8)
_cell_length_c                   14.8527(7)
_cell_measurement_reflns_used    5599
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6540
_cell_measurement_theta_min      4.1400
_cell_volume                     1531.23(15)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4159
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15526
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.348
_exptl_absorpt_coefficient_mu    1.760
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.99059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.027
_exptl_crystal_description       sheet
_exptl_crystal_F_000             932
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6251
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0305
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0324P)^2^+1.1881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0726
_refine_ls_wR_factor_ref         0.0774
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5319
_reflns_number_total             6251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01166b2.cif
_cod_data_source_block           2
_cod_original_cell_volume        1531.23(14)
_cod_database_code               7245599
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              79998
_shelx_hkl_checksum              7803