The local electric field favours more than exposed nitrogen atoms on CO2 capture: a case study on the rht-type MOF platform
Wen-Yang Gao; Tony Pham; Katherine A. Forrest; Brian Space; Lukasz Wojtas; Yu-Sheng Chen; Shengqian Ma; Chem.Commun. 51 (2015) 9636–; doi:10.1039/C5cc02573G

data_7117236
_publ_section_title
;
 The local electric field favours more than exposed nitrogen atoms on CO2
 capture: a case study on the rht-type MOF platform
;
_journal_name_full               Chem.Commun.
_journal_page_first              9636
_journal_paper_doi               10.1039/C5cc02573G
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C33 H15 Cu6 N6 O19'
_chemical_formula_weight         1180.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cczz0vs
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-01-30 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   44.588(3)
_cell_length_b                   44.588(3)
_cell_length_c                   44.588(3)
_cell_measurement_temperature    100(2)
_cell_volume                     88645(10)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0914
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            136927
_diffrn_reflns_theta_full        15.99
_diffrn_reflns_theta_max         15.99
_diffrn_reflns_theta_min         0.75
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             18592
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_platon_squeeze_details
;
;
_refine_diff_density_max         1.071
_refine_diff_density_min         -0.920
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         5260
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.181
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0674
_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^)+(0.1489P)^2^+155.2668P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2084
_refine_ls_wR_factor_ref         0.2133
_reflns_number_gt                4481
_reflns_number_total             5260
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02573g2.cif
_cod_data_source_block           y898_1_0m_sq1
_cod_original_cell_volume        88647(12)
_cod_original_sg_symbol_H-M      Fm-3m
_cod_database_code               7117236