CO2Fixation by Cu2+and Zn2+Complexes of a Terpyridinophane Aza Receptor. Crystal Structures of Cu2+Complexes, pH-Metric, Spectroscopic, and Electrochemical Studies
Verdejo, Begoña; Aguilar, Juan; García-España, Enrique; Gaviña, Pablo; Latorre, Julio; Soriano, Conxa; Llinares, José M.; Doménech, Antonio; Inorganic Chemistry 45 (2006) 3803–3815; doi:10.1021/ic060278d

data_4332360
_publ_section_title
;
 CO2Fixation by Cu2+and Zn2+Complexes of a Terpyridinophane Aza Receptor.
 Crystal Structures of Cu2+Complexes, pH-Metric, Spectroscopic, and
 Electrochemical Studies
;
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3803
_journal_page_last               3815
_journal_paper_doi               10.1021/ic060278d
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C28 H49 Cl4 Cu2 N8 O23.5'
_chemical_formula_weight         1142.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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      2.2
_audit_creation_date             2003-09-29T19:15:16-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 94.3140(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.7820(7)
_cell_length_b                   13.2970(6)
_cell_length_c                   21.1290(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4421.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1179
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11570
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.29
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2228
_refine_diff_density_max         0.812
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.182
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         11570
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.191
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0749
_refine_ls_shift/su_max          6.468
_refine_ls_shift/su_mean         0.076
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1775
_refine_ls_wR_factor_ref         0.2152
_reflns_number_gt                7901
_reflns_number_total             11570
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060278dsup2.cif
_cod_data_source_block           shelxl
_cod_database_code               4332360