Functionalization of Metal‒Organic Framework via Mixed-Ligand Strategy for Selective CO2Sorption at Ambient Conditions
Chen, Di-Ming; Xu, Na; Qiu, Xiao-Hang; Cheng, Peng; Crystal Growth & Design 15 (2015) 961–; doi:10.1021/cg501758a

data_4512534
_publ_section_title
;
 Functionalization of Metal--Organic Framework via Mixed-Ligand Strategy
 for Selective CO2Sorption at Ambient Conditions
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              961
_journal_paper_doi               10.1021/cg501758a
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C76 H52 N16 O13 Zn4'
_chemical_formula_sum            'C76 H52 N16 O13 Zn4'
_chemical_formula_weight         1658.82
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2014.11.20 svn.r3092 for OlexSys, GUI svn.r4949)
;
_cell_angle_alpha                86.672(2)
_cell_angle_beta                 79.485(2)
_cell_angle_gamma                75.825(3)
_cell_formula_units_Z            2
_cell_length_a                   14.7979(4)
_cell_length_b                   18.6413(5)
_cell_length_c                   22.2879(5)
_cell_measurement_reflns_used    13277
_cell_measurement_temperature    130(3)
_cell_measurement_theta_max      28.0570
_cell_measurement_theta_min      3.3330
_cell_volume                     5860.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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      130(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   35.00   60.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000  -90.0000 25

  2 omega  -51.00   -2.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -57.0000 -150.0000 49

  3 omega  -55.00   50.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -19.0000  -90.0000 105

  4 omega   -3.00   69.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372   57.0000  -60.0000 72

  5 omega  -12.00   56.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -       18.0372  -99.0000 -180.0000 68

  6 omega   20.00   46.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000   60.0000 26

  7 omega  -36.00  -10.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185   57.0000   60.0000 26

  8 omega  -83.00    1.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000   60.0000 84

  9 omega  -13.00   15.00   1.0000   19.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -86.0000  -70.0000 28
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0077646000
_diffrn_orient_matrix_UB_12      0.0174290000
_diffrn_orient_matrix_UB_13      -0.0283753000
_diffrn_orient_matrix_UB_21      -0.0468856000
_diffrn_orient_matrix_UB_22      -0.0048719000
_diffrn_orient_matrix_UB_23      0.0057256000
_diffrn_orient_matrix_UB_31      -0.0161771000
_diffrn_orient_matrix_UB_32      0.0348276000
_diffrn_orient_matrix_UB_33      0.0144895000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0785
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            49703
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.88
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    0.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1688
_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         2.206
_refine_diff_density_min         -1.060
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     987
_refine_ls_number_reflns         20613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0540
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0830P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1564
_refine_ls_wR_factor_ref         0.1661
_reflns_number_gt                14651
_reflns_number_total             20613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg501758a_si_001.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 4512534.cif.'
_cod_database_code               4512534
_chemical_oxdiff_formula         'C Zn'
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H10A(0.037) H10B(0.037) H10C(0.036) H10D(0.036) H10E(0.038)
 H10F(0.038) H19(0.025) H90(0.03) H15(0.027) H45(0.025) H31(0.026) H10G(0.036)
 H10H(0.036) H91(0.029) H11A(0.09) H11B(0.09) H30(0.028) H18(0.028) H42(0.027)
 H16(0.027) H72(0.027) H46(0.025) H27(0.033) H36(0.023) H43(0.025) H40(0.024)
 H13(0.023) H88(0.027) H6(0.023) H87(0.026) H22(0.026) H75(0.027) H12(0.024)
 H10(0.023) H66(0.024) H70(0.025) H51(0.033) H49(0.03) H21(0.026) H76(0.028)
 H48(0.024) H60(0.033) H61(0.027) H57(0.03) H78(0.034) H73(0.027) H28(0.031)
 H52(0.03) H58(0.034) H82(0.036) H79(0.035) H81(0.036)
 Fixed X: H10A(0.3518) H10B(0.4378) H10C(0.2098) H10D(0.2186) H10E(0.414)
 H10F(0.401) H19(0.6515) H90(0.6944) H15(0.1928) H45(1.135) H31(-0.0266)
 H10G(0.2584) H10H(0.2599) H91(0.8547) H11A(0.1448) H11B(0.1152) H30(0.0252)
 H18(0.8136) H42(1.1927) H16(0.0955) H72(1.3123) H46(1.0358) H27(0.2337)
 H36(1.1417) H43(1.2862) H40(0.9173) H13(0.3456) H88(0.7116) H6(0.1951)
 H87(0.872) H22(0.8248) H75(1.2316) H12(0.2557) H10(-0.0227) H66(1.0226)
 H70(1.2396) H51(0.6032) H49(0.6013) H21(0.6634) H76(1.1318) H48(0.763)
 H60(0.988) H61(0.93) H57(1.1808) H78(0.0179) H73(1.4051) H28(0.2843)
 H52(0.7657) H58(1.2343) H82(1.2805) H79(0.0699) H81(1.3315)
 Fixed Y: H10A(0.6558) H10B(0.6726) H10C(0.9242) H10D(0.862) H10E(0.8393)
 H10F(0.9008) H19(0.8852) H90(0.6356) H15(1.004) H45(0.7196) H31(0.8843)
 H10G(1.1182) H10H(1.0972) H91(0.5869) H11A(0.877) H11B(0.9468) H30(0.847)
 H18(0.858) H42(0.4738) H16(0.9509) H72(0.5824) H46(0.6524) H27(0.7949)
 H36(0.4137) H43(0.5481) H40(0.5861) H13(1.0259) H88(0.7592) H6(0.8804)
 H87(0.7171) H22(1.0329) H75(0.8345) H12(0.9733) H10(0.9685) H66(0.7068)
 H70(0.5323) H51(0.6366) H49(0.4823) H21(1.0629) H76(0.7747) H48(0.441)
 H60(0.1564) H61(0.2843) H57(0.3144) H78(1.4096) H73(0.647) H28(0.7581)
 H52(0.5999) H58(0.1885) H82(0.4301) H79(1.283) H81(0.3032)
 Fixed Z: H10A(-0.0217) H10B(-0.0486) H10C(0.0902) H10D(0.1293) H10E(0.7393)
 H10F(0.6995) H19(0.5612) H90(0.7316) H15(0.7273) H45(0.0857) H31(0.3875) H10G(-
 0.1763) H10H(-0.1148) H91(0.7186) H11A(-0.0577) H11B(-0.0904) H30(0.287)
 H18(0.5318) H42(0.1377) H16(0.6838) H72(0.8124) H46(0.0631) H27(0.4235)
 H36(0.0646) H43(0.1594) H40(0.0996) H13(0.5684) H88(0.8679) H6(0.4942)
 H87(0.8503) H22(0.6225) H75(0.8146) H12(0.5207) H10(0.6241) H66(0.7968)
 H70(0.7549) H51(0.1593) H49(0.042) H21(0.6482) H76(0.7829) H48(0.0332)
 H60(0.0762) H61(0.0861) H57(0.0002) H78(0.7713) H73(0.8455) H28(0.3235)
 H52(0.1454) H58(-0.0147) H82(0.7033) H79(0.7645) H81(0.6965)
;
_olex2_submission_special_instructions 'No special instructions were received'