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_7247103
_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_moiety         '4(C15 H33 Cl Cu3 N30 O6), 16(Cl O4), 12(H2 O)'
_chemical_formula_sum            'C60 H156 Cl20 Cu12 N120 O100'
_chemical_formula_weight         5630.52
_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_date             2023-01-18
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-02-03 deposited with the CCDC.	2023-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.7250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            1
_cell_length_a                   22.1106(10)
_cell_length_b                   14.1198(7)
_cell_length_c                   14.6843(6)
_cell_measurement_reflns_used    9875
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.25
_cell_volume                     4568.8(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  ccd
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            102200
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.028
_diffrn_reflns_theta_max         25.028
_diffrn_reflns_theta_min         2.004
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    1.797
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_description       block
_exptl_crystal_F_000             2844
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.864
_exptl_transmission_factor_min   0.864
_refine_diff_density_max         0.702
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     759
_refine_ls_number_reflns         8041
_refine_ls_number_restraints     154
_refine_ls_restrained_S_all      6.192
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0343P)^2^+16.4670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0890
_refine_ls_wR_factor_ref         0.1015
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6147
_reflns_number_total             8041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra01739g2.cif
_cod_data_source_block           1_a
_cod_database_code               7247103
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.715
_shelx_estimated_absorpt_t_min   0.715
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, {H13,H14} of O24A, {H11,H12} of O24, All N(H,H) groups,
  All O(H) groups
 At 1.5 times of:
  {H5,H6} of O25, {H7,H8} of O22, {H9,H10} of O23
2. Restrained distances
 O25-HX = O25-HY
 0.84 with sigma of 0.02
 N28-H3 = N28-H2
 0.9 with sigma of 0.02
 N20-HT = N20-HU = N10-HL = N10-HM
 0.9 with sigma of 0.02
 HX-HY
 0.02 with sigma of 1.39
 O6A-O7A \\sim O6A-O9A \\sim O6B-O7B \\sim O6B-O9B \\sim O7A-O9A \\sim O7B-O9B
 with sigma of 0.01
 O8-O6A \\sim O8-O6B \\sim O8-O7A \\sim O8-O7B \\sim O8-O9A \\sim O8-O9B
 with sigma of 0.01
3. Rigid bond restraints
 Cl2, O8, O7A, O7B, O9A, O9B, O6A, O6B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
4. Uiso/Uaniso restraints and constraints
O24A \\sim O24: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
Cl2 \\sim O8 \\sim O7A \\sim O7B \\sim O9A \\sim O9B \\sim O6A \\sim O6B:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(O24A) \\sim Ueq, Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
5. Others
 Sof(O6B)=Sof(O7B)=Sof(O9B)=1-FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O9A)=FVAR(1)
 Sof(O24A)=Sof(H13)=Sof(H14)=1-FVAR(2)
 Sof(O24)=Sof(H11)=Sof(H12)=FVAR(2)
6.a Riding coordinates:
 O5(H4), O25(H5,H6), O22(H7,H8), O23(H9,H10), O24(H11,H12), O24A(H13,H14)
6.b Secondary CH2 refined with riding coordinates:
 C3(H,HA), C8(HB,HC), C13(HD,HE)
6.c X=CH2 refined with riding coordinates:
 N1(HF,HG), N2(HH,HI), N8(HJ,HK), N11(HN,HO), N12(HP,HQ), N19(HR,HS), N24(HV,
 HW), N25(HX,HY), N26(HZ,H1)
;
_shelx_res_checksum              91195
_olex2_submission_special_instructions 'No special instructions were received'