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_7236409
_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         '0.08(C84 H48 Co6 N36 O14), 0.17(C2 H8 N1)'
_chemical_formula_sum            'C7.33 H5.33 Co0.5 N3.17 O1.17'
_chemical_formula_weight         185.95
_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_block_doi                 10.5517/ccdc.csd.cc1my5d4
_audit_creation_date             2016-10-28
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2016-11-16 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            12
_cell_length_a                   16.7919(10)
_cell_length_b                   16.7919(10)
_cell_length_c                   18.9208(13)
_cell_measurement_reflns_used    4521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.5060
_cell_measurement_theta_min      3.8290
_cell_volume                     4620.3(5)
_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    'ShelXT (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 0.993
_diffrn_measurement_details
;
  1 omega   37.00   65.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -53.0000   83.0000 28

  2 omega   79.00  160.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410   30.0000   30.0000 81

  3 omega   56.00   89.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7955 -125.0000 -120.0000 33

  4 omega   66.00  121.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410 -125.0000  -90.0000 55

  5 omega   32.00  139.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      107.1410  -77.0000  -90.0000 107

  6 omega   10.00   38.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       40.7955  -99.0000 -150.0000 28

  7 omega  -50.00   33.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.7955   38.0000  120.0000 83
;
_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      0.0048778000
_diffrn_orient_matrix_UB_12      -0.0595470000
_diffrn_orient_matrix_UB_13      0.0597080000
_diffrn_orient_matrix_UB_21      -0.0532764000
_diffrn_orient_matrix_UB_22      0.0299451000
_diffrn_orient_matrix_UB_23      0.0493432000
_diffrn_orient_matrix_UB_31      -0.0915520000
_diffrn_orient_matrix_UB_32      -0.0821823000
_diffrn_orient_matrix_UB_33      -0.0255256000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11162
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.638
_diffrn_reflns_theta_min         3.834
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.484
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78948
_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    0.802
_exptl_crystal_F_000             1132
_refine_diff_density_max         0.766
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.157
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1769
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      1.195
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0518
_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^)+(0.1284P)^2^+0.2552P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1669
_reflns_number_total             1769
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ta10785k2.cif
_cod_data_source_block           2
_cod_original_cell_volume        4620.3(7)
_cod_original_formula_sum        'C7.33 H5.33 Co0.50 N3.17 O1.17'
_cod_database_code               7236409
_chemical_oxdiff_formula         'C H O N Co'
_chemical_oxdiff_usercomment     9510
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C0AA-C6
 2.4 with sigma of 0.01
 N3-C6 = N3-C0AA
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N004 \\sim N00C: within 2A with sigma of 0.05 and sigma for terminal atoms of
0.1
C0AA \\sim N3 \\sim C6: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.01
Uanis(N00C) \\sim Ueq, Uanis(N004) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N004) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C0AA) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C00B) \\sim Ueq, Uanis(C00F) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: N004(0.5) H00B(0.5) N00C(0.5) C00D(0.25) C00E(0.25) C00F(0.5)
 H00F(0.5) O8(0.5) C0AA(0.08333) H0AA(0.08333) H0AB(0.08333) H0AC(0.08333)
 N3(0.08333) H3A(0.08333) H3B(0.08333) C6(0.08333) H6A(0.08333) H6B(0.08333)
 H6C(0.08333)
5.a Riding coordinates:
 C00B(H00B), N3(H3A,H3B)
5.b Me refined with riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C6(H6A,H6B,H6C)
5.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00F(H00F)
;
_shelx_fab_checksum              60562
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20