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_4343031
_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 H46 Cu6 N24 O18'
_chemical_formula_sum            'C72 H46 Cu6 N24 O18'
_chemical_formula_weight         1916.63
_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                 94.3220(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.6014(3)
_cell_length_b                   14.8269(2)
_cell_length_c                   27.3104(4)
_cell_measurement_reflns_used    19172
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1405
_cell_measurement_theta_min      2.3888
_cell_volume                     10337.3(2)
_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      293(2)
_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   46.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135  179.0000 -150.0000 30

  2 omega    8.00   86.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   77.0000   30.0000 78

  3 omega    0.00   76.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7135   37.0000    0.0000 76

  4 omega  -71.00  -34.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.2604 -179.0000   90.0000 37
;
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0251488000
_diffrn_orient_matrix_UB_12      0.0110881000
_diffrn_orient_matrix_UB_13      -0.0110237000
_diffrn_orient_matrix_UB_21      -0.0117012000
_diffrn_orient_matrix_UB_22      -0.0179931000
_diffrn_orient_matrix_UB_23      0.0206183000
_diffrn_orient_matrix_UB_31      0.0016012000
_diffrn_orient_matrix_UB_32      0.0429180000
_diffrn_orient_matrix_UB_33      0.0114811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            37943
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.277
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76992
_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            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3856
_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         2.456
_refine_diff_density_min         -0.750
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1142
_refine_ls_number_reflns         18202
_refine_ls_number_restraints     230
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0546
_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^)+(0.1020P)^2^+3.9450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                14298
_reflns_number_total             18202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00561_si_002.cif
_cod_data_source_block           1a
_cod_depositor_comments
'Adding full bibliography for 4343030--4343033.cif.'
_cod_database_code               4343031
_chemical_oxdiff_formula         C12CU1
_chemical_oxdiff_usercomment     'DYL9-LONG-273K AGAIN'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H66(0.046) H83(0.049) H89(0.049) H90(0.06) H113(0.051)
 H118(0.069) H139(0.063) H26(0.027) H38(0.052) H23(0.046) H24(0.048) H25(0.045)
 H1(0.051) H34(0.051) H3(0.046) H49(0.077) H27(0.051) H48(0.087) H6(0.064)
 H7(0.073) H8(0.068) H40(0.099) H42(0.092) H11(0.105) H13(0.067) H35(0.068)
 H14(0.077) H45(0.085) H39(0.096) H46(0.113) H16(0.1) H17(0.098) H19(0.104)
 H1A(0.11) H1B(0.103) H22(0.052) H1E(0.057) H1F(0.039) H21(0.042) H1I(0.076)
 H30(0.072) H1J(0.078) H1K(0.071) H1M(0.088) H1N(0.095) H1P(0.112) H165(0.072)
 H169(0.065) H108(0.069) H1L(0.072)
 Fixed X: H66(0.2372) H83(0.0494) H89(0.1254) H90(0.058) H113(0.1687) H118(-
 0.0831) H139(-0.2191) H26(0.0163) H38(-0.0587) H23(0.4512) H24(0.5243)
 H25(0.2638) H1(0.4037) H34(0.1507) H3(0.0721) H49(0.3112) H27(0.318)
 H48(0.385) H6(0.1332) H7(-0.094) H8(-0.2311) H40(0.4025) H42(0.279)
 H11(0.2827) H13(0.5741) H35(0.6509) H14(0.5178) H45(0.5946) H39(0.0328)
 H46(0.109) H16(0.5803) H17(0.6593) H19(0.6243) H1A(0.5445) H1B(0.4097) H22(-
 0.1374) H1E(-0.2086) H1F(-0.0801) H21(-0.2205) H1I(-0.1828) H30(-0.1306) H1J(-
 0.1285) H1K(-0.2007) H1M(0.3194) H1N(0.354) H1P(0.3559) H165(-0.0952) H169(-
 0.0956) H108(-0.2047) H1L(-0.2042)
 Fixed Y: H66(0.2527) H83(0.3019) H89(0.2162) H90(0.3376) H113(0.0637)
 H118(0.4322) H139(0.5603) H26(0.5663) H38(0.7672) H23(0.2582) H24(0.0308) H25(-
 0.2696) H1(-0.2685) H34(-0.2236) H3(-0.2979) H49(-0.4345) H27(0.1432) H48(-
 0.0934) H6(0.2508) H7(0.4191) H8(0.5477) H40(0.0637) H42(-0.0966) H11(-0.1004)
 H13(-0.1902) H35(-0.2631) H14(-0.2324) H45(-0.3112) H39(-0.2224) H46(-0.1381)
 H16(0.1813) H17(0.2534) H19(0.3163) H1A(0.2427) H1B(0.058) H22(0.3557)
 H1E(0.5882) H1F(0.234) H21(0.2369) H1I(0.1034) H30(-0.083) H1J(0.0725) H1K(-
 0.0489) H1M(-0.5945) H1N(-0.3952) H1P(-0.5451) H165(-0.0521) H169(0.1028)
 H108(0.0742) H1L(-0.0807)
 Fixed Z: H66(0.3838) H83(0.484) H89(0.4873) H90(0.341) H113(0.4565)
 H118(0.6053) H139(0.5853) H26(0.453) H38(0.3871) H23(0.4004) H24(0.4273)
 H25(0.4445) H1(0.3948) H34(0.4854) H3(0.4881) H49(0.4774) H27(0.2787)
 H48(0.2834) H6(0.3433) H7(0.688) H8(0.6679) H40(0.6181) H42(0.6135)
 H11(0.6983) H13(0.4865) H35(0.4706) H14(0.3488) H45(0.3325) H39(0.35)
 H46(0.3505) H16(0.4787) H17(0.4755) H19(0.3369) H1A(0.3398) H1B(0.702)
 H22(0.7592) H1E(0.7546) H1F(0.4258) H21(0.3601) H1I(0.4546) H30(0.3357)
 H1J(0.3239) H1K(0.4584) H1M(0.462) H1N(0.3406) H1P(0.3265) H165(0.3284)
 H169(0.3404) H108(0.4377) H1L(0.4257)
;
_olex2_submission_special_instructions 'No special instructions were received'