Tetracarboxylate Linker-Based Flexible Cu<sup>II</sup> Frameworks: Efficient Separation of CO<sub>2</sub> from CO<sub>2</sub>/N<sub>2</sub> and C<sub>2</sub>H<sub>2</sub> from C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub> Mixtures.
Bhattacharyya, Sohini; Chakraborty, Anindita; Hazra, Arpan; Maji, Tapas Kumar; ACS omega 3 (2018) 2018–2026; doi:10.1021/acsomega.7b01964

data_4516012
_publ_section_title
;
 Tetracarboxylate Linker-Based Flexible Cu<sup>II</sup> Frameworks:
 Efficient Separation of CO<sub>2</sub> from CO<sub>2</sub>/N<sub>2</sub>
 and C<sub>2</sub>H<sub>2</sub> from
 C<sub>2</sub>H<sub>2</sub>/C<sub>2</sub>H<sub>4</sub> Mixtures.
;
_journal_issue                   2
_journal_name_full               'ACS omega'
_journal_page_first              2018
_journal_page_last               2026
_journal_paper_doi               10.1021/acsomega.7b01964
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C112 H100 Cu4 N12 O37'
_chemical_formula_weight         2460.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   NOREF
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 102.3800(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   44.8511(10)
_cell_length_b                   19.0460(4)
_cell_length_c                   14.7115(3)
_cell_measurement_reflns_used    8355
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      21.219
_cell_measurement_theta_min      2.15
_cell_volume                     12274.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT  A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  Bruker
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            81471
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        23.842
_diffrn_reflns_theta_max         23.842
_diffrn_reflns_theta_min         1.757
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_T_max  0.9636
_exptl_absorpt_correction_T_min  0.9173
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.331
_exptl_crystal_description       block
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.011
_exptl_crystal_size_mid          0.008
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.916
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     747
_refine_ls_number_reflns         9461
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1148
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1143P)^2^+57.7607P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1871
_refine_ls_wR_factor_ref         0.2170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6004
_reflns_number_total             9461
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao7b01964_si_003.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'EMPIRICAL' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4516012
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.992
_shelx_estimated_absorpt_t_max   0.996
_shelx_res_checksum              1216
_shelx_hkl_checksum              21209