Concentration of Carbon Dioxide by Electrochemically Modulated Complexation with a Binuclear Copper Complex
Aaron M. Appel; Rachel Newell; Daniel L. DuBois; M. Rakowski DuBois; Inorganic Chemistry 44 (2005) 3046–3056; doi:10.1021/ic050023k

data_1100720
_publ_contact_author_address     '215 UCB, Boulder, CO, 80309-0215, USA'
_publ_contact_author_name        'Mary Rakowski-DuBois'
_publ_section_title
;

Concentration of Carbon Dioxide by Electrochemically Modulated Complexation

with a Binuclear Copper Complex

;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3046
_journal_page_last               3056
_journal_paper_doi               10.1021/ic050023k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C340.43 H348.62 B8 Cu8 N36.22 O20'
_chemical_formula_weight         5862.30
_chemical_name_common            Cu2(CO3)(tpmc)(BPh4)2
_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                 101.7900(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   9.4708(4)
_cell_length_b                   25.9130(11)
_cell_length_c                   31.6182(13)
_cell_measurement_reflns_used    7501
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      28.0015
_cell_measurement_theta_min      2.3185
_cell_volume                     7595.9(6)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.1144
_diffrn_reflns_av_sigmaI/netI    0.1066
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            58343
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    0.619
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.2395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;

absorption correction applied 

using SADABS (Blessing, R. H. Acta Crystallogr., Sect. A 1995, 51, 

33-38) 

;
_exptl_crystal_colour            blue-green
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut prism'
_exptl_crystal_F_000             3076
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.372
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1032
_refine_ls_number_reflns         17414
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+31.3481P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2644
_reflns_number_gt                12425
_reflns_number_total             17414
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050023ksi20050107_041509.cif
_cod_data_source_block           final
_cod_original_sg_symbol_H-M      'P 1 21/n 1'
_cod_database_code               1100720