A pH-triggered bistable copper(II) metallacycle as a reversible emulsion switch for biphasic processes.
do Pim, Walace D.; Oliveira, Willian X. C.; Ribeiro, Marcos A.; de Faria, Érica N; Teixeira, Ivo F.; Stumpf, Humberto O.; Lago, Rochel M.; Pereira, Cynthia L. M.; Pinheiro, Carlos B.; Figueiredo, Jr, João C D; Nunes, Wallace C.; de Souza, Patterson P.; Pedroso, Emerson F.; Castellano, María; Cano, Joan; Julve, Miguel; Chemical communications (Cambridge, England) 49 (2013) 10778–10780; doi:10.1039/c3cc46242k

data_7112340
_publ_section_title
;
 A pH-triggered bistable copper(II) metallacycle as a reversible emulsion
 switch for biphasic processes.
;
_journal_issue                   92
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10778
_journal_page_last               10780
_journal_paper_doi               10.1039/c3cc46242k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C44 H52 Cu2 N4 O16'
_chemical_formula_weight         1019.98
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                68.274(2)
_cell_angle_beta                 86.530(2)
_cell_angle_gamma                82.154(2)
_cell_formula_units_Z            1
_cell_length_a                   8.8221(2)
_cell_length_b                   11.5730(3)
_cell_length_c                   13.5452(3)
_cell_measurement_reflns_used    18527
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.0505
_cell_measurement_theta_min      2.8184
_cell_volume                     1272.60(6)
_computing_cell_refinement       '(Agilent Technologies, 2012)'
_computing_data_collection       '(Agilent Technologies, 2012)'
_computing_data_reduction        '(Agilent Technologies, 2012)'
_computing_publication_material  'PublCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30924
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.83
_diffrn_standards_number         5199
_exptl_absorpt_coefficient_mu    0.903
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.705
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.5532
_exptl_crystal_size_mid          0.2403
_exptl_crystal_size_min          0.1168
_refine_diff_density_max         2.73
_refine_diff_density_min         -1.821
_refine_diff_density_rms         0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1623P)^2^+4.4737P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2447
_refine_ls_wR_factor_ref         0.2474
_reflns_number_gt                4891
_reflns_number_total             5199
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46242k.txt
_cod_data_source_block           cuedpba2
_cod_depositor_comments
'Adding full bibliography for 7112340--7112342.cif.'
_cod_original_cell_volume        1272.60(5)
_cod_database_code               7112340