Modular structure of a robust microporous MOF based on Cu2 paddle-wheels with high CO2 selectivity
Jose M. Seco; David Fairen-Jimenez; Antonio J. Calahorro; Laura Mendez-Linan; Manuel Perez-Mendoza; Nicola Casati; Enrique Colacio; Antonio Rodriguez-Dieguez; Chem.Commun. 49 (2013) 11329–; doi:10.1039/c3cc44193h

data_7110060
_publ_section_title
;
 Modular structure of a robust microporous MOF based on Cu2 paddle-wheels
 with high CO2 selectivity
;
_journal_name_full               Chem.Commun.
_journal_page_first              11329
_journal_paper_doi               10.1039/c3cc44193h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_sum            'C23 H26 Cu2 N2 O8'
_chemical_formula_weight         585.54
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.02(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.161(15)
_cell_length_b                   12.7057(12)
_cell_length_c                   8.2557(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2684.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_pressure         3600000(100000)
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.476
_diffrn_measured_fraction_theta_max 0.476
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         synchrotron
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.30969
_diffrn_reflns_av_R_equivalents  0.0887
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5792
_diffrn_reflns_theta_full        10.49
_diffrn_reflns_theta_max         10.49
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   sphere
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.162
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         1086
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1197
_refine_ls_R_factor_gt           0.1027
_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^)+(0.1763P)^2^+39.4583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2909
_refine_ls_wR_factor_ref         0.3099
_reflns_number_gt                893
_reflns_number_total             1086
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c3cc44193h.txt
_cod_data_source_block           anto3p6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'mnoclinic' was replaced with
'monoclinic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7110060