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_4332359
_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 H45 Cl3 Cu N8 O17'
_chemical_formula_weight         935.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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             2005-10-07T13:23:34-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.3070(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9720(8)
_cell_length_b                   8.4000(3)
_cell_length_c                   28.3150(12)
_cell_measurement_temperature    293(2)
_cell_volume                     3925.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.775
_diffrn_measured_fraction_theta_max 0.775
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_unetI/netI     0.0827
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            3800
_diffrn_reflns_theta_full        45.28
_diffrn_reflns_theta_max         45.28
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    0.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             449
_refine_diff_density_max         0.662
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.347
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.338
_refine_ls_R_factor_all          0.1322
_refine_ls_R_factor_gt           0.0782
_refine_ls_shift/su_max          3.089
_refine_ls_shift/su_mean         0.379
_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          0.1922
_refine_ls_wR_factor_ref         0.2171
_reflns_number_gt                1530
_reflns_number_total             2497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060278dsup1.cif
_cod_data_source_block           shelxl
_cod_database_code               4332359