A Cu(II)-MOF Capable of Fixing CO2 From Air and Showing High Capacity H2 and CO2 Adsorption
Sharma, Vivekanand; De, Dinesh; Saha, Ranajit; Das, Ranjita; Chattaraj, Pratim K.; Bharadwaj, Parimal K.; Chemical Communications  (2017) –; doi:10.1039/C7CC08315G

data_7120923
_publ_section_title
;
 A Cu(II)-MOF Capable of Fixing CO2 From Air and Showing High Capacity H2
 and CO2 Adsorption
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC08315G
_journal_year                    2017
_chemical_formula_moiety         '0.25(C264 H132 Cu24 N12 O120)'
_chemical_formula_sum            'C66 H33 Cu6 N3 O30'
_chemical_formula_weight         1729.19
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-06-10
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2017-06-11 deposited with the CCDC.
2017-11-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.8326(16)
_cell_length_b                   33.3574(16)
_cell_length_c                   18.3852(10)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.425
_cell_measurement_theta_min      2.007
_cell_volume                     15229.4(15)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0846
_diffrn_reflns_av_unetI/netI     0.0913
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            94523
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.425
_diffrn_reflns_theta_min         2.007
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6472
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABAS 2.10 (Bruker 2003)'
_exptl_crystal_density_diffrn    0.754
_exptl_crystal_description       block
_exptl_crystal_F_000             3456
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.904
_refine_diff_density_min         -1.509
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.267(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         19411
_refine_ls_number_restraints     454
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0575
_refine_ls_shift/su_max          0.457
_refine_ls_shift/su_mean         0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0870P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1529
_reflns_Friedel_coverage         0.941
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                13399
_reflns_number_total             19411
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc08315g2.cif
_cod_data_source_block           1
_cod_database_code               7120923
_shelx_shelxl_version_number     2016/6
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.733(16)
 0.267(16)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
3. Restrained distances
 C12-C11
 1.4 with sigma of 0.02
4. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(N2) = Uanis(C20)
Uanis(Cu3) = Uanis(O3W)
6. Others
 Fixed Sof: H2A(0.5) H2B(0.5)
7.a Rotating group:
 N1(H1A,H1B), N2(H2A,H2B)
7.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C19(H19), C21(H21), C15(H15), C32(H32), C7(H7), C5(H5), C28(H28),
 C26(H26), C17(H17), C25(H25), C30(H30), C3(H3), C34(H34)
;
_olex2_submission_special_instructions 'No special instructions were received'