CO2 Fixation by Copper(II) Complexes of a Terpyridinophane Aza Receptor
Enrique García-España; Pablo Gaviña; Julio Latorre; Conxa Soriano; Begoña Verdejo; Journal of the American Chemical Society 126 (2004) 5082–5083; doi:10.1021/ja039577h

data_4112484
_publ_section_title
;
 CO2 Fixation by Copper(II) Complexes of a Terpyridinophane Aza Receptor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5082
_journal_page_last               5083
_journal_paper_doi               10.1021/ja039577h
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C28 H49 Cl4 Cu2 N8 O23.5'
_chemical_formula_weight         1142.62
_chemical_name_common            'Compound (2)'
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.3140(16)
_cell_angle_gamma                90.00
_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    150(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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/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    1.290
_exptl_crystal_density_diffrn    1.641
_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   0.00
_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            ja039577hsi20031113_054551_2.cif
_cod_data_source_block           shelxl
_cod_database_code               4112484