Selective CO2Adsorption on Metal-Organic Frameworks Based on Trinuclear Cu3-Pyrazolato Complexes: An Experimental and Computational Study
Mathivathanan, Logesh; Torres-King, Jorge; Primera-Pedrozo, José N.; García-Ricard, Omar J.; Hernández-Maldonado, Arturo J.; Santana, Juan A.; Raptis, Raphael G.; Crystal Growth & Design 13 (2013) 2628–; doi:10.1021/cg400382k

data_4507862
_publ_section_title
;
 Selective CO2Adsorption on Metal-Organic Frameworks Based on Trinuclear
 Cu3-Pyrazolato Complexes: An Experimental and Computational Study
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2628
_journal_paper_doi               10.1021/cg400382k
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C31 H23 Cl3 Cu3 F6 N10 O7 S2'
_chemical_formula_weight         1122.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                86.733(8)
_cell_angle_beta                 70.443(8)
_cell_angle_gamma                80.146(8)
_cell_formula_units_Z            2
_cell_length_a                   12.287(8)
_cell_length_b                   12.916(8)
_cell_length_c                   18.199(12)
_cell_measurement_temperature    296(2)
_cell_volume                     2681(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1456
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18472
_diffrn_reflns_theta_full        24.90
_diffrn_reflns_theta_max         24.90
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    1.473
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_correction_T_min  0.7775
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
;
_refine_diff_density_max         1.876
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       0.0031(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.368
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         9102
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.364
_refine_ls_R_factor_all          0.2145
_refine_ls_R_factor_gt           0.1718
_refine_ls_shift/su_max          1.119
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4152
_refine_ls_wR_factor_ref         0.4365
_reflns_number_gt                4893
_reflns_number_total             9102
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400382k_si_002.cif
_cod_data_source_block           c
_cod_database_code               4507862