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_1100719
_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            'C67 H84 B2 Cu2 N8 O7'
_chemical_formula_weight         1262.12
_chemical_name_common            AMA232
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.2260(10)
_cell_angle_beta                 86.0700(10)
_cell_angle_gamma                64.3680(10)
_cell_formula_units_Z            2
_cell_length_a                   13.3916(5)
_cell_length_b                   13.4574(5)
_cell_length_c                   20.1343(7)
_cell_measurement_reflns_used    4614
_cell_measurement_temperature    141(2)
_cell_measurement_theta_max      25.046
_cell_measurement_theta_min      2.308
_cell_volume                     3125.6(2)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      141(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1460
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            20450
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    0.741
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.339227
_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
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Pie
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         0.675
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     775
_refine_ls_number_reflns         10981
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0587P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1515
_refine_ls_wR_factor_ref         0.1763
_reflns_number_gt                6774
_reflns_number_total             10981
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050023ksi20050107_041449.cif
_cod_data_source_block           ama232fm
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               1100719