[<i>rac</i>-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis
Yasmin, Sabina; Rabi, Saswata; Chakraborty, Avijit; Kwong, Huey Chong; Tiekink, Edward R. T.; Roy, Tapashi Ghosh; Acta Crystallographica Section E 77 (2021) 1316–1322; doi:10.1107/S2056989021012184

data_2243995
_publ_section_title
;
 [<i>rac</i>-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II)
 diacetate tetrahydrate: crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB8001
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1316
_journal_page_last               1322
_journal_paper_doi               10.1107/S2056989021012184
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          '[Cu (C22 H46 N6 O2)] (C2 H3 O2)2, 4H2 O'
_chemical_formula_moiety         'C22 H46 Cu N6 O2 2+, 2(C2 H3 O2 -), 4(H2 O)'
_chemical_formula_sum            'C26 H60 Cu N6 O10'
_chemical_formula_weight         680.34
_chemical_name_systematic
'[<i>rac</i>-1,8-Bis(2-carbamoylethyl)-5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane]copper(II) diacetate tetrahydrate'
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 97.5250(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.57330(10)
_cell_length_b                   14.2616(2)
_cell_length_c                   13.98530(10)
_cell_measurement_reflns_used    15564
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      76.6470
_cell_measurement_theta_min      4.4510
_cell_volume                     1695.24(3)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012), DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
PublCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0102
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21762
_diffrn_reflns_theta_full        67.066
_diffrn_reflns_theta_max         67.066
_diffrn_reflns_theta_min         4.448
_exptl_absorpt_coefficient_mu    1.407
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Rigaku OD, 2018)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_description       prism
_exptl_crystal_F_000             734
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.088
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3022
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0440P)^2^+0.7827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0824
_reflns_number_gt                2902
_reflns_number_total             3022
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8001sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2243995
_shelx_estimated_absorpt_t_min   0.842
_shelx_estimated_absorpt_t_max   0.886
_shelx_hkl_checksum              13440
_shelx_res_checksum              20925
_cod_database_fobs_code 2243995