Microporous Metal-Organic Framework Based on a Bifunctional Linker for Selective Sorption of CO2 over N2 and CH4.
Chen, Di-Ming; Zhang, Xiao-Ping; Shi, Wei; Cheng, Peng; Inorganic chemistry 54 (2015) 5512–5518; doi:10.1021/acs.inorgchem.5b00561

data_4343032
_publ_section_title
;
 Microporous Metal-Organic Framework Based on a Bifunctional Linker for
 Selective Sorption of CO2 over N2 and CH4.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5512
_journal_page_last               5518
_journal_paper_doi               10.1021/acs.inorgchem.5b00561
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C72 H48 Cu6 N24 O18'
_chemical_formula_sum            'C72 H48 Cu6 N24 O18'
_chemical_formula_weight         1918.65
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.656(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5831(5)
_cell_length_b                   14.8084(3)
_cell_length_c                   27.2527(11)
_cell_measurement_reflns_used    12062
_cell_measurement_temperature    150.05(10)
_cell_measurement_theta_max      29.0898
_cell_measurement_theta_min      2.5057
_cell_volume                     10290.5(5)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.05(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -14.00   32.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   86.0000  -59.0000 46

  2 omega  -45.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135    0.0000  -90.0000 109

  3 omega   10.00   81.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   57.0000   90.0000 71
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0252426000
_diffrn_orient_matrix_UB_12      0.0113303000
_diffrn_orient_matrix_UB_13      0.0110099000
_diffrn_orient_matrix_UB_21      0.0115814000
_diffrn_orient_matrix_UB_22      -0.0181285000
_diffrn_orient_matrix_UB_23      -0.0205972000
_diffrn_orient_matrix_UB_31      -0.0018152000
_diffrn_orient_matrix_UB_32      0.0428309000
_diffrn_orient_matrix_UB_33      -0.0116948000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0697
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38885
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.51
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70997
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4112
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         3.630
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         18114
_refine_ls_number_restraints     202
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0683
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                12553
_reflns_number_total             18114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00561_si_002.cif
_cod_data_source_block           1b
_cod_depositor_comments
'Adding full bibliography for 4343030--4343033.cif.'
_cod_database_code               4343032
_chemical_oxdiff_formula         C12CU1
_chemical_oxdiff_usercomment     'L41CUH2O-150K '
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H0AA(0.054) H0EA(0.046) H0FA(0.043) H0HA(0.082) H0IA(0.05)
 H0JA(0.055) H1BA(0.046) H1EA(0.04) H2FA(0.031) H2GA(0.033) H2HA(0.043)
 H2JA(0.079) H3EA(0.021) H3GA(0.045) H3HA(0.065) H4(0.139) H4GA(0.039)
 H4HA(0.05) H4JA(0.056) H5(0.112) H5GA(0.04) H5IA(0.064) H5JA(0.049)
 H6FA(0.036) H6HA(0.073) H6JA(0.069) H7(0.053) H7GA(0.06) H7IA(0.042)
 H7JA(0.045) H8GA(0.04) H8HA(0.049) H8IA(0.051) H9EA(0.042) H9FA(0.043)
 H9HA(0.045) H9IA(0.048) H9JA(0.075) H15(0.094) H16(0.087) H21(0.041)
 H23(0.078) H24(0.088) H25(0.042) H27(0.089) H29(0.127) H30(0.074) H34(0.102)
 H36(0.055) H40(0.104) H41(0.054) H177(0.062)
 Fixed X: H0AA(0.8542) H0EA(1.0252) H0FA(0.6519) H0HA(0.5296) H0IA(0.2695)
 H0JA(0.8607) H1BA(0.1595) H1EA(0.5722) H2FA(0.4208) H2GA(0.2799) H2HA(0.7368)
 H2JA(1.0832) H3EA(0.5171) H3GA(0.5571) H3HA(0.0156) H4(0.3821) H4GA(0.762)
 H4HA(0.4173) H4JA(0.405) H5(0.3905) H5GA(0.9518) H5IA(0.0748) H5JA(0.8183)
 H6FA(0.5503) H6HA(1.1218) H6JA(1.1638) H7(0.8558) H7GA(0.1508) H7IA(0.2308)
 H7JA(0.9026) H8GA(0.6275) H8HA(0.2934) H8IA(0.6337) H9EA(0.3598) H9FA(0.4395)
 H9HA(0.6695) H9IA(0.2821) H9JA(0.0935) H15(0.9083) H16(0.7806) H21(0.8198)
 H23(1.0413) H24(0.6075) H25(0.8133) H27(0.7835) H29(0.2995) H30(0.8918)
 H34(0.9121) H36(0.8032) H40(0.3079) H41(0.802) H177(0.8546)
 Fixed Y: H0AA(1.3857) H0EA(0.9687) H0FA(0.2236) H0HA(0.2129) H0IA(0.5495)
 H0JA(1.5393) H1BA(0.4723) H1EA(0.2975) H2FA(0.7659) H2GA(0.7644) H2HA(0.7478)
 H2JA(0.8256) H3EA(0.4311) H3GA(0.6603) H3HA(0.2363) H4(1.0754) H4GA(1.2664)
 H4HA(0.4295) H4JA(0.4165) H5(0.9194) H5GA(0.7406) H5IA(0.1893) H5JA(0.8568)
 H6FA(0.6977) H6HA(0.6789) H6JA(0.7506) H7(1.5756) H7GA(0.2668) H7IA(0.2371)
 H7JA(1.2673) H8GA(0.7765) H8HA(0.5898) H8IA(0.7459) H9EA(0.3513) H9FA(0.2324)
 H9HA(0.9344) H9IA(0.5631) H9JA(0.3116) H15(1.0574) H16(0.9024) H21(1.5927)
 H23(0.748) H24(0.1314) H25(1.4391) H27(0.9026) H29(1.0577) H30(1.088)
 H34(1.0578) H36(1.5701) H40(0.9017) H41(1.4135) H177(1.419)
 Fixed Z: H0AA(0.3356) H0EA(0.4285) H0FA(0.4864) H0HA(0.3515) H0IA(0.167)
 H0JA(0.3204) H1BA(0.3833) H1EA(0.4879) H2FA(0.4255) H2GA(0.3592) H2HA(0.3812)
 H2JA(0.4795) H3EA(0.454) H3GA(0.3402) H3HA(0.3482) H4(0.3309) H4GA(0.4424)
 H4HA(0.1048) H4JA(0.1884) H5(0.3299) H5GA(0.3998) H5IA(0.4857) H5JA(0.2776)
 H6FA(0.4836) H6HA(0.3366) H6JA(0.4746) H7(0.3525) H7GA(0.4696) H7IA(0.3957)
 H7JA(0.3929) H8GA(0.4871) H8HA(0.2539) H8IA(0.3423) H9EA(0.2595) H9FA(0.3855)
 H9HA(0.458) H9IA(0.0842) H9JA(0.3319) H15(0.1185) H16(0.1143) H21(0.4567)
 H23(0.3425) H24(0.352) H25(0.4719) H27(0.1975) H29(0.4499) H30(0.2833)
 H34(0.2024) H36(0.4875) H40(0.4488) H41(0.4852) H177(0.3502)
;
_olex2_submission_special_instructions 'No special instructions were received'