Fine-tuning optimal porous coordination polymers using functional alkyl groups for CH4 purification
Cheng, Fujun; Li, Qianqian; Duan, Jingui; Hosono, Nobuhiko; Noro, Shin-ichiro; Krishna, Rajamani; Lyu, Hongliang; Kusaka, Shinpei; Jin, Wanqin; Kitagawa, Susumu; Journal of Materials Chemistry A 5 (2017) 17874–; doi:10.1039/C7TA02760E

data_7236584
_publ_section_title
;
 Fine-tuning optimal porous coordination polymers using functional alkyl
 groups for CH4 purification
;
_journal_issue                   34
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              17874
_journal_paper_doi               10.1039/C7TA02760E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C12 H8 Cu N2 O4'
_chemical_formula_weight         307.74
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-02-17 deposited with the CCDC.
2017-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.678(5)
_cell_length_b                   14.408(5)
_cell_length_c                   20.225(7)
_cell_measurement_reflns_used    1632
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.68
_cell_measurement_theta_min      2.36
_cell_volume                     3694(2)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.782
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2490
_diffrn_reflns_av_unetI/netI     0.1431
_diffrn_reflns_Laue_measured_fraction_full 0.782
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20783
_diffrn_reflns_point_group_measured_fraction_full 0.782
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.148
_diffrn_reflns_theta_min         2.014
_exptl_absorpt_coefficient_mu    1.189
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.657
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2618
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      0.975
_refine_ls_R_factor_all          0.1681
_refine_ls_R_factor_gt           0.1032
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1535P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2291
_refine_ls_wR_factor_ref         0.2639
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1463
_reflns_number_total             2618
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ta02760e2.cif
_cod_data_source_block           as
_cod_database_code               7236584
_shelx_estimated_absorpt_t_min   0.797
_shelx_estimated_absorpt_t_max   0.932
_platon_squeeze_void_probe_radius 1.20
_shelxl_version_number           2013-2
_shelx_res_checksum              99627
_shelx_hkl_checksum              31384