A new surfactant-copper(ii) complex based on 1,4-diazabicyclo[2.2.2]octane amphiphile. Crystal structure determination, self-assembly and functional activity.
Zhiltsova, Elena P.; Pashirova, Tatiana N.; Ibatullina, Marina R.; Lukashenko, Svetlana S.; Gubaidullin, Aidar T.; Islamov, Daut R.; Kataeva, Olga N.; Kutyreva, Marianna P.; Zakharova, Lucia Y.; Physical chemistry chemical physics : PCCP 20 (2018) 12688–12699; doi:10.1039/c8cp01954a

data_7230569
_publ_section_title
;
 A new surfactant-copper(ii) complex based on
 1,4-diazabicyclo[2.2.2]octane amphiphile. Crystal structure
 determination, self-assembly and functional activity.
;
_journal_issue                   18
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              12688
_journal_page_last               12699
_journal_paper_doi               10.1039/c8cp01954a
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C23 H49 Br3 Cu N2 O, C H4 O'
_chemical_formula_sum            'C24 H53 Br3 Cu N2 O2'
_chemical_formula_weight         704.95
_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'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-02-28 deposited with the CCDC.
2018-04-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.3260(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5437(3)
_cell_length_b                   44.0092(18)
_cell_length_c                   9.3422(4)
_cell_measurement_reflns_used    8949
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.37
_cell_volume                     3100.7(2)
_computing_cell_refinement       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_collection       'APEX2  v2, 1-4  (Bruker AXS, 2005-2007)'
_computing_data_reduction        'SAINT NT v6.0 (Bruker AXS, 2003)'
_computing_molecular_graphics    'MERCURY 3.1 (Macrae, 2006)'
_computing_publication_material
'WinGX (Farrugia 1999), enCIFer (Allen et al. 2004)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Kappa APEX DUO CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       53
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            48071
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.370
_diffrn_reflns_theta_min         0.925
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.592
_exptl_absorpt_correction_T_max  0.736
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS version 2.10 (Sheldrick,Bruker AXS Inc.)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       prism
_exptl_crystal_F_000             1444
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.071
_refine_diff_density_max         1.987
_refine_diff_density_min         -1.204
_refine_diff_density_rms         0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         6300
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.169
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0865
_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^)+(0.0910P)^2^+46.2165P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2542
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5204
_reflns_number_total             6300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cp01954a2.cif
_cod_data_source_block           kut63-abs_a
_cod_depositor_comments          'Adding full bibliography for 7230569.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7230569
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.474
_shelx_estimated_absorpt_t_max   0.736
_shelx_res_checksum              94270