;   () –; doi:10.1039/D4CP04569F

data_1573814
_journal_paper_doi               10.1039/D4CP04569F
_chemical_formula_moiety         'C28 H38 Cu2 N8, 4(Cl O4)'
_chemical_formula_sum            'C28 H38 Cl4 Cu2 N8 O16'
_chemical_formula_weight         1011.54
_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_date             2025-01-24
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2025-01-27 deposited with the CCDC.	2025-01-29 downloaded from the CCDC.
;
_cell_angle_alpha                82.830(4)
_cell_angle_beta                 75.916(4)
_cell_angle_gamma                61.704(4)
_cell_formula_units_Z            1
_cell_length_a                   8.0801(13)
_cell_length_b                   8.3872(14)
_cell_length_c                   16.325(3)
_cell_measurement_reflns_used    5435
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.17
_cell_measurement_theta_min      2.57
_cell_volume                     944.8(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      150.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1597
_diffrn_reflns_av_unetI/netI     0.1580
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13716
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         2.573
_exptl_absorpt_coefficient_mu    1.492
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4128
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1127 before and 0.0810 after correction.
The Ratio of minimum to maximum transmission is 0.7656.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_description       Plate
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.413
_exptl_crystal_size_mid          0.321
_exptl_crystal_size_min          0.158
_refine_diff_density_max         1.210
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3320
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1672
_refine_ls_R_factor_gt           0.1010
_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^)+(0.0756P)^2^+10.6660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2360
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2067
_reflns_number_total             3320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cp04569f3.cif
_cod_data_source_block           Cu2L2B4
_cod_database_code               1573814
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Restrained distances
 Cu1-N2 \\sim Cu1-N2A
 with sigma of 0.02
 N2-C7 \\sim N2A-C7
 with sigma of 0.02
 N2-C6 \\sim N2A-C6
 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(N2A) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 Cu1, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Sof(H7BC)=Sof(H7BD)=Sof(H6BC)=Sof(H6BD)=Sof(N2A)=Sof(H2AA)=1-FVAR(1)
 Sof(N2)=Sof(H2A)=Sof(H7AA)=Sof(H7AB)=Sof(H6AA)=Sof(H6AB)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N2(H2A), N2A(H2AA)
5.b Secondary CH2 refined with riding coordinates:
 N4(H4A,H4B), C7(H7AA,H7AB), C7(H7BC,H7BD), C6(H6AA,H6AB), C6(H6BC,H6BD),
 C13(H13A,H13B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C2(H2), C1(H1), C12(H12), C11(H11), C10(H10), C9(H9)
5.d Fitted hexagon refined as free rotating group:
 N1(C5,C4,C3,C2,C1), N3(C12,C11,C10,C9,C8)
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_shelx_res_checksum              83339
_olex2_submission_special_instructions 'No special instructions were received'