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_7112342
_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_absolute_configuration ad
_chemical_formula_moiety         'C36 H24 Cu2 N4 O12, 4(C16 H35 N), 4(O)'
_chemical_formula_sum            'C100 H164 Cu2 N8 O16'
_chemical_formula_weight         1861.47
_space_group_IT_number           23
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 2'
_symmetry_space_group_name_H-M   'I 2 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-07-11T21:57:35-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.2234(2)
_cell_length_b                   17.5944(4)
_cell_length_c                   21.3698(4)
_cell_measurement_reflns_used    22533
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.5331
_cell_measurement_theta_min      1.8374
_cell_volume                     5347.84(17)
_computing_cell_refinement
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_collection
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'publcif (Westrip, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SUPERFLIP (Palatinus, 2007)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.4186
_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_orient_matrix_UB_11      0.0359037
_diffrn_orient_matrix_UB_12      0.0134459
_diffrn_orient_matrix_UB_13      0.0202
_diffrn_orient_matrix_UB_21      -0.0248184
_diffrn_orient_matrix_UB_22      -0.0146427
_diffrn_orient_matrix_UB_23      0.0261547
_diffrn_orient_matrix_UB_31      0.0241179
_diffrn_orient_matrix_UB_32      -0.0350636
_diffrn_orient_matrix_UB_33      -0.0031669
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55826
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.196
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.4166
_exptl_crystal_size_mid          0.3933
_exptl_crystal_size_min          0.3814
_refine_diff_density_max         1.295
_refine_diff_density_min         -0.388
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.012(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     291
_refine_ls_number_reflns         5497
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1781P)^2^+5.8980P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1500
_reflns_number_gt                5208
_reflns_number_total             5497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc46242k.txt
_cod_data_source_block           Cued_Bu4N
_cod_depositor_comments
'Adding full bibliography for 7112340--7112342.cif.'
_cod_database_code               7112342