Highly Selective Carbon Dioxide Uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 = 4,4'-Bipyridine; bpy-2 = 1,2-Bis(4-pyridyl)ethene)
Stephen D. Burd; Shengqian Ma; Jason A. Perman; Benjamin J. Sikora; Randall Q. Snurr; Praveen K. Thallapally; Jian Tian; Lukasz Wojtas; Michael J. Zaworotko; Journal of the American Chemical Society 134 (2012) 3663–3666; doi:10.1021/ja211340t

data_4117561
_publ_section_title
;
 Highly Selective Carbon Dioxide Uptake by [Cu(bpy-n)2(SiF6)] (bpy-1 =
 4,4'-Bipyridine; bpy-2 = 1,2-Bis(4-pyridyl)ethene)
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3663
_journal_page_last               3666
_journal_paper_doi               10.1021/ja211340t
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C20 H16 Cu F6 N4 Si'
_chemical_formula_weight         518.00
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   11.045(8)
_cell_length_b                   11.045(8)
_cell_length_c                   8.163(6)
_cell_measurement_reflns_used    106
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      12.28
_cell_measurement_theta_min      2.40
_cell_volume                     995.8(13)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'APEX2 (Bruker, 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0452
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4913
_diffrn_reflns_theta_full        14.24
_diffrn_reflns_theta_max         14.65
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  0.9816
_exptl_absorpt_correction_T_min  0.9756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            purple-blue
_exptl_crystal_density_diffrn    0.864
_exptl_crystal_description       block
_exptl_crystal_F_000             261
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.463
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         598
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0451
_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^)+(0.0642P)^2^+2.1995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1363
_reflns_number_gt                571
_reflns_number_total             598
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja211340t_si_002.cif
_cod_data_source_block           p4_mmm
_cod_original_cell_volume        995.8(12)
_cod_database_code               4117561