Pore modulation of metal‒organic frameworks towards enhanced hydrothermal stability and acetylene uptake via incorporation of different functional brackets
Chen, Di-Ming; Zhang, Nan-Nan; Tian, Jia-Yue; Liu, Chun-Sen; Du, Miao; Journal of Materials Chemistry A 5 (2017) 4861–; doi:10.1039/C6TA10785K

data_7236408
_publ_section_title
;
 Pore modulation of metal--organic frameworks towards enhanced
 hydrothermal stability and acetylene uptake via incorporation of
 different functional brackets
;
_journal_issue                   10
_journal_name_full               'Journal of Materials Chemistry A'
_journal_page_first              4861
_journal_paper_doi               10.1039/C6TA10785K
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         '0.5(C84 H48 Co10 N30 O30)'
_chemical_formula_sum            'C42 H24 Co5 N15 O15'
_chemical_formula_weight         1273.41
_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
_audit_block_doi                 10.5517/ccdc.csd.cc1kxb60
_audit_creation_date             2016-03-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-03 deposited with the CCDC.
2017-01-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   18.8605(4)
_cell_length_b                   18.8605(4)
_cell_length_c                   16.6183(4)
_cell_measurement_reflns_used    5973
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.6260
_cell_measurement_theta_min      5.3270
_cell_volume                     5119.5(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)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.3031
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -46.00  -20.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455   38.0000  -60.0000 26

  2 omega -116.00  -25.00   1.0000   17.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.5455  -77.0000  -60.0000 91

  3 omega   34.00   85.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000 -150.0000 51

  4 omega   61.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -29.0000   58.0000 27

  5 omega   32.00   59.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000  -30.0000 27

  6 omega   38.00  170.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410    0.0000 -150.0000 132

  7 omega   31.00   88.00   1.0000   70.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -30.0000  -90.0000 57
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0614747000
_diffrn_orient_matrix_UB_12      0.0563217000
_diffrn_orient_matrix_UB_13      0.0640044000
_diffrn_orient_matrix_UB_21      -0.0576254000
_diffrn_orient_matrix_UB_22      -0.0551564000
_diffrn_orient_matrix_UB_23      0.0670821000
_diffrn_orient_matrix_UB_31      0.0423590000
_diffrn_orient_matrix_UB_32      -0.0517594000
_diffrn_orient_matrix_UB_33      -0.0017845000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11139
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        64.940
_diffrn_reflns_theta_max         64.940
_diffrn_reflns_theta_min         3.795
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.561
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38169
_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    0.826
_exptl_crystal_F_000             1272
_platon_squeeze_details
;
;
_refine_diff_density_max         2.463
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1665
_refine_ls_number_restraints     94
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0968
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2600P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2788
_refine_ls_wR_factor_ref         0.2881
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1549
_reflns_number_total             1665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta10785k2.cif
_cod_data_source_block           2
_cod_original_cell_volume        5119.5(3)
_cod_database_code               7236408
_chemical_oxdiff_formula         'C H O N Co B F'
_chemical_oxdiff_usercomment     5015
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Co1-O12
 2.01 with sigma of 0.01
 C4-C0AA
 1.51 with sigma of 0.01
 O3-C4
 1.23 with sigma of 0.01
 N2-C1 = C2-C1 = C2-C0AA
 1.39 with sigma of 0.01
 N2-C8 = C2-C1 = N2-C1 = C2-C0AA = C6-C0AA = C8-C6
 1.38 with sigma of 0.01
3. Restrained planarity
 C006, C007, C009, C00B, C00E
 with sigma of 0.01
 C006, C007, C009, C00B, C00E
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
N005 \\sim N008 \\sim C00B \\sim O9: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C1 \\sim C2 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O3) \\sim Ueq, Uanis(C4) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C6)
\\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms
of 0.02
5. Others
 Sof(C6)=Sof(H6)=Sof(C8)=Sof(H8)=0.5*(1-FVAR(2))
 Sof(C1)=Sof(H1)=Sof(C2)=Sof(H2)=0.5*FVAR(2)
 Fixed Sof: N005(0.5) H007(0.5) N008(0.5) C009(0.25) C00B(0.25) C00E(0.5)
 H00E(0.5) O9(0.5)
6.a Riding coordinates:
 C007(H007)
6.b Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C6(H6), C8(H8), C1(H1), C2(H2)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'