Cupric coordination compounds with multiple anions: a promising strategy for the regulation of energetic materials
Xia, Liang-hong; Wang, Yan-na; Yang, Xiao-ming; Liang, Lin-na; Li, Zhi-min; Zhang, Tong-lai; RSC Advances 13 (2023) 22549–22558; doi:10.1039/D3RA01739G

data_7247102
_publ_section_title
;
 Cupric coordination compounds with multiple anions: a promising strategy
 for the regulation of energetic materials
;
_journal_issue                   32
_journal_name_full               'RSC Advances'
_journal_page_first              22549
_journal_page_last               22558
_journal_paper_doi               10.1039/D3RA01739G
_journal_volume                  13
_journal_year                    2023
_chemical_formula_sum            'C15 H31 Cl4 Cu3 N31 O20'
_chemical_formula_weight         1298.13
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2022-11-21 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.2030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0613(13)
_cell_length_b                   13.9583(8)
_cell_length_c                   14.5135(8)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.47
_cell_measurement_theta_min      2.28
_cell_volume                     4450.8(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.0945
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            66258
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.052
_diffrn_reflns_theta_max         25.052
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    1.771
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_description       Block
_exptl_crystal_F_000             2612
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     665
_refine_ls_number_reflns         7873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1327
_refine_ls_R_factor_gt           0.0740
_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^)+(0.0896P)^2^+33.7620P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.2038
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4943
_reflns_number_total             7873
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra01739g2.cif
_cod_data_source_block           1_a_sq
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247102
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.718
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              40666
_shelx_fab_checksum              33063