Additive-Induced Supramolecular Isomerism and Enhancement of Robustness in Co(II)-Based MOFs for Efficiently Trapping Acetylene from Acetylene-Containing Mixtures.
Ye, Yingxiang; Chen, Shimin; Chen, Liangji; Huang, Jitao; Ma, Zhenlin; Li, Ziyin; Yao, Zizhu; Zhang, Jindan; Zhang, Zhangjing; Xiang, Shengchang; ACS applied materials & interfaces 10 (2018) 30912–30918; doi:10.1021/acsami.8b11999

data_4515407
_publ_section_title
;
 Additive-Induced Supramolecular Isomerism and Enhancement of Robustness
 in Co(II)-Based MOFs for Efficiently Trapping Acetylene from
 Acetylene-Containing Mixtures.
;
_journal_issue                   36
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              30912
_journal_page_last               30918
_journal_paper_doi               10.1021/acsami.8b11999
_journal_volume                  10
_journal_year                    2018
_chemical_formula_moiety         '0.17(C54 H42 Co6 N24 O20)'
_chemical_formula_sum            'C9 H7 Co N4 O3.33'
_chemical_formula_weight         283.45
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-03-04
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   15.4117(5)
_cell_length_b                   15.4117(5)
_cell_length_c                   20.0413(6)
_cell_measurement_reflns_used    8773
_cell_measurement_temperature    292.53(10)
_cell_measurement_theta_max      73.7240
_cell_measurement_theta_min      3.9460
_cell_volume                     4122.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.53(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5148
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details
;
  1 omega  -50.00   33.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4499   38.0000 -180.0000 83

  2 omega  -74.00   35.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4499   77.0000  -90.0000 109

  3 omega   30.00   91.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000   30.0000 61

  4 omega   94.00  178.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  125.0000    0.0000 84

  5 omega   33.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000   30.0000 65

  6 omega   33.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  -30.0000 65

  7 omega   33.00   98.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -45.0000  120.0000 65

  8 omega -118.00   -9.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4499  -77.0000   60.0000 109

  9 omega -115.00  -13.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.4499  -57.0000 -180.0000 102

 10 omega   30.00   55.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      106.3615  -30.0000 -120.0000 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0413688000
_diffrn_orient_matrix_UB_12      -0.1108912000
_diffrn_orient_matrix_UB_13      0.0183001000
_diffrn_orient_matrix_UB_21      -0.1035925000
_diffrn_orient_matrix_UB_22      -0.0114056000
_diffrn_orient_matrix_UB_23      0.0139248000
_diffrn_orient_matrix_UB_31      -0.0298362000
_diffrn_orient_matrix_UB_32      -0.0298874000
_diffrn_orient_matrix_UB_33      -0.0733167000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            17482
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.174
_diffrn_reflns_theta_min         3.311
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.937
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.36564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    0.685
_exptl_crystal_description       Rod
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.319
_refine_diff_density_min         -0.975
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     64
_refine_ls_number_reflns         1588
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0898
_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^)+(0.1920P)^2^+1.5290P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2438
_refine_ls_wR_factor_ref         0.2580
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1325
_reflns_number_total             1588
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am8b11999_si_002.cif
_cod_data_source_block           FJU-88
_cod_original_cell_volume        4122.4(3)
_cod_database_code               4515407
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C N H O Co'
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Shared sites
{C2, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C5) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(N2) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C2) = Uanis(N2)
Uanis(N1) = Uanis(O1)
4. Others
 Fixed Sof: C2(0.25) O1(0.5) H5(0.25) C3(0.5) H3(0.5) C1(0.25) C6(0.25)
 H2A(0.25) H2B(0.25) C4(0.5) H4(0.5) N1(0.5)
5.a Riding coordinates:
 O2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3), C4(H4)
;
_olex2_submission_special_instructions 'No special instructions were received'