High-pressure study of a 3d–4f heterometallic CuEu–organic skeleton
Yang, Ke; Yang, Yuting; Yao, Ziqin; Cheng, Sisi; Cui, Xue; Wang, Xingyi; Han, Yi; Yi, Feiyan; Mo, Guang; Acta Crystallographica Section C Structural Chemistry 80 (2024) 49–55; doi:10.1107/S205322962400010X

data_2023017
_publ_section_title
;
 High-pressure study of a 3d--4f heterometallic CuEu--organic skeleton
;
_journal_coeditor_code           OC3022
_journal_issue                   2
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              49
_journal_page_last               55
_journal_paper_doi               10.1107/S205322962400010X
_journal_volume                  80
_journal_year                    2024
_chemical_formula_sum            'C66 H44 Cu3 Eu2 N18 O31'
_chemical_formula_weight         2079.73
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   14.0021(3)
_cell_length_b                   14.0021(3)
_cell_length_c                   63.523(3)
_cell_measurement_reflns_used    4858
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.05
_cell_measurement_theta_min      2.91
_cell_volume                     10785.7(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement
;
SHELXL97
;
_computing_structure_solution
;
SHELXS97
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       65
_diffrn_reflns_limit_l_min       -78
_diffrn_reflns_number            21300
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    2.697
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G. M.. SADABS
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.921
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick
_exptl_crystal_F_000             6162
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.149
_refine_diff_density_min         -0.591
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0377
_refine_ls_R_factor_gt           0.0296
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0569P)^2^+20.0828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0912
_reflns_number_gt                2002
_reflns_number_total             2373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            oc3022sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        10785.7(5)
_cod_original_sg_symbol_H-M      R-3c
_cod_database_code               2023017