An ethylene cross-bridged pentaazamacrocycle and its Cu<sup>2+</sup> complex: constrained ligand topology and excellent kinetic stability.
Shircliff, Anthony D.; Burke, Benjamin P.; Davilla, Dustin J.; Burgess, Gwendolyn E.; Okorocha, Faith A.; Shrestha, Alina; Allbritton, Elisabeth M. A.; Nguyen, Phillip T.; Lamar, Rachael L.; Jones, Donald G.; Gorbet, Michael-Joseph; Allen, Michael B.; Eze, John I.; Fernandez, Andrea T.; Ramirez, Daniel; Archibald, Stephen J.; Prior, Timothy J.; Krause, Jeanette A.; Oliver, Allen G.; Hubin, Timothy J.; Chemical communications (Cambridge, England) 56 (2020) 7519–7522; doi:10.1039/d0cc00919a

data_7126635
_publ_section_title
;
 An ethylene cross-bridged pentaazamacrocycle and its Cu<sup>2+</sup>
 complex: constrained ligand topology and excellent kinetic stability.
;
_journal_issue                   54
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              7519
_journal_page_last               7522
_journal_paper_doi               10.1039/d0cc00919a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C15 H33 Cu N5, 0.45(Cl O4), 1.55(Cl)'
_chemical_formula_sum            'C15 H33 Cl2 Cu N5 O1.79'
_chemical_formula_weight         446.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2020-02-03 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.357(4)
_cell_angle_gamma                90
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_cell_length_c                   14.030(2)
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_cell_measurement_temperature    150(2)
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_cell_measurement_theta_min      2.8125
_cell_volume                     1951.2(5)
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON100 CMOS'
_diffrn_measurement_method       'omega-phi scans'
_diffrn_radiation_type           synchrotron
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_diffrn_reflns_theta_min         2.117
_diffrn_source                   'ALS beamline 11.3.1.'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
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_exptl_crystal_description       plate
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_refine_diff_density_min         -0.875
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         4026
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1734
_refine_ls_R_factor_gt           0.0787
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0939P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2053
_reflns_number_total             4026
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc00919a2.cif
_cod_data_source_block           gb08a
_cod_depositor_comments
'Adding full bibliography for 7126634--7126636.cif.'
_cod_original_cell_volume        1951.1(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7126635
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.932
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              50910
_shelx_hkl_checksum              93686