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_4112483
_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 H39 Cl3 Cu N8 O17'
_chemical_formula_weight         929.56
_chemical_name_common            'Compound (1)'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.3070(16)
_cell_angle_gamma                90.00
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0441
_diffrn_reflns_av_sigmaI/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    3.391
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_F_000             1916
_refine_diff_density_max         0.632
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         2497
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.325
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          1.464
_refine_ls_shift/su_mean         0.012
_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          0.1904
_refine_ls_wR_factor_ref         0.2152
_reflns_number_gt                1530
_reflns_number_total             2497
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja039577hsi20031113_054551_1.cif
_cod_data_source_block           shelxl
_cod_database_code               4112483