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_4343030
_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         'C36 H25 Cu3 N12 O9, N O3, 2(O)'
_chemical_formula_sum            'C36 H25 Cu3 N13 O14'
_chemical_formula_weight         1054.31
_chemical_name_systematic
;
 ? 
;
_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'
_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_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                 94.6592(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.4902(4)
_cell_length_b                   14.7273(2)
_cell_length_c                   27.1139(5)
_cell_measurement_reflns_used    20966
_cell_measurement_temperature    133(3)
_cell_measurement_theta_max      28.8850
_cell_measurement_theta_min      3.3490
_cell_volume                     10145.0(3)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44)'
_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-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(3)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -51.00  -14.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000  150.0000 37

  2 omega  -20.00   60.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000   30.0000 80

  3 omega    4.00   87.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -60.0000 83

  4 omega    2.00   82.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   77.0000 -180.0000 80

  5 omega  -59.00  -34.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  178.0000  -60.0000 25

  6 omega  -91.00  -40.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -19.0000    0.0000 51

  7 omega  -48.00   20.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   77.0000   90.0000 68

  8 omega  -74.00  -47.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -57.0000  120.0000 27

  9 omega  -16.00    9.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000  -90.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0005420000
_diffrn_orient_matrix_UB_12      -0.0292668000
_diffrn_orient_matrix_UB_13      0.0207442000
_diffrn_orient_matrix_UB_21      -0.0010487500
_diffrn_orient_matrix_UB_22      -0.0381943500
_diffrn_orient_matrix_UB_23      -0.0159611000
_diffrn_orient_matrix_UB_31      0.0279042500
_diffrn_orient_matrix_UB_32      -0.0020016500
_diffrn_orient_matrix_UB_33      0.0019923000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            41077
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.93
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79512
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4248
_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         2.234
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     672
_refine_ls_number_reflns         8971
_refine_ls_number_restraints     113
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0754P)^2^+143.7043P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1588
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                8229
_reflns_number_total             8971
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00561_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 4343030--4343033.cif.'
_cod_database_code               4343030
_chemical_oxdiff_formula         'C Cu'
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Shared sites
{C7AA, H2AA}
{H5AA, C21}
2. Others
 Fixed Uiso: H32(0.019) H36(0.037) H40(0.027) H41(0.025) H49(0.038) H55(0.026)
 H59(0.035) H75(0.035) H13(0.034) H18(0.025) H14(0.038) H9(0.015) H2(0.021)
 H7(0.028) H3(0.039) H4(0.037) H20(0.028) H5(0.048) H15(0.044) H16(0.06)
 H2AA(0.024) H21(0.047) H29(0.054) H7AA(0.034) H8AA(0.032) H5AA(0.034)
 H3AA(0.042) H1AA(0.026)
 Fixed X: H32(0.1315) H36(0.2392) H40(0.0878) H41(0.0778) H49(0.2269)
 H55(0.2193) H59(0.2282) H75(0.0874) H13(-0.0459) H18(0.2675) H14(-0.0396) H9(-
 0.015) H2(0.0561) H7(-0.0736) H3(-0.034) H4(-0.1141) H20(-0.1538) H5(-0.1248)
 H15(-0.119) H16(0.3446) H2AA(0.1739) H21(0.1276) H29(0.1236) H7AA(0.1852)
 H8AA(0.1831) H5AA(0.1367) H3AA(0.1385) H1AA(0.1694)
 Fixed Y: H32(0.6446) H36(0.4745) H40(0.5576) H41(0.5443) H49(0.4553)
 H55(0.4218) H59(0.2492) H75(0.2428) H13(0.3035) H18(0.7853) H14(0.3468)
 H9(0.5673) H2(0.7654) H7(0.6977) H3(0.7719) H4(0.8485) H20(0.7731) H5(0.2225)
 H15(0.2668) H16(0.5543) H2AA(0.0764) H21(0.1294) H29(0.9755) H7AA(0.1052)
 H8AA(0.9463) H5AA(0.0917) H3AA(0.9321) H1AA(0.9226)
 Fixed Z: H32(0.2408) H36(0.3336) H40(0.3089) H41(0.3933) H49(0.4171)
 H55(0.2461) H59(0.1432) H75(0.0697) H13(0.0276) H18(0.1153) H14(0.1752)
 H9(0.0465) H2(0.1257) H7(0.0175) H3(0.1594) H4(0.1614) H20(0.0196) H5(0.0318)
 H15(0.1799) H16(0.1033) H2AA(0.063) H21(0.1975) H29(0.2131) H7AA(0.0299)
 H8AA(0.0256) H5AA(0.1693) H3AA(0.1625) H1AA(0.0793)
;
_olex2_submission_special_instructions 'No special instructions were received'