Remoulding a MOF's pores by auxiliary ligand introduction for stability improvement and highly selective CO<sub>2</sub>-capture.
Zhang, Qing-Qing; Liu, Xiao-Fei; Ma, Lin; Wei, Yong-Sheng; Wang, Zhao-Yang; Xu, Hong; Zang, Shuang-Quan; Chemical communications (Cambridge, England) 54 (2018) 12029–12032; doi:10.1039/c8cc06593d

data_7122382
_publ_section_title
;
 Remoulding a MOF's pores by auxiliary ligand introduction for stability
 improvement and highly selective CO<sub>2</sub>-capture.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              12029
_journal_page_last               12032
_journal_paper_doi               10.1039/c8cc06593d
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '0.5(C100.02 H56 Co6 N8 O26)'
_chemical_formula_sum            'C50.01 H28 Co3 N4 O13'
_chemical_formula_weight         1069.67
_chemical_name_systematic        Co-pydc-TPB
_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_Hall           'P -6c -2c'
_space_group_name_H-M_alt        'P -6 2 c'
_symmetry_space_group_name_Hall  'P -6c -2c'
_symmetry_space_group_name_H-M   'P -6 2 c'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-06-25
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.07.08 svn.r3312 for OlexSys, GUI svn.r5203)
;
_audit_update_record
;
2018-06-25 deposited with the CCDC.
2018-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   14.3390(2)
_cell_length_b                   14.3390(2)
_cell_length_c                   14.3590(3)
_cell_measurement_reflns_used    3907
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.3450
_cell_measurement_theta_min      3.5500
_cell_volume                     2556.78(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7e (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -14.00  75.00   0.50    0.50    --   45.70 -19.00 120.00  178
  2  \w    100.00 129.00   0.50    0.50    --   45.70 -19.00 120.00   58
  3  \w    113.00 139.00   0.50    1.50    --  100.10 -79.00 159.00   52
  4  \w     21.00  81.00   0.50    1.50    --  100.10 -79.00 159.00  120
  5  \w     94.00 181.00   0.50    1.50    --  100.10  82.00 -60.00  174
  6  \w     88.00 179.00   0.50    1.50    --  100.10  82.00 -90.00  182
  7  \w     86.00 188.00   0.50    1.50    --  100.10  77.00   0.00  204
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1183085000
_diffrn_orient_matrix_UB_12      -0.0785838000
_diffrn_orient_matrix_UB_13      -0.0258168000
_diffrn_orient_matrix_UB_21      0.0350603000
_diffrn_orient_matrix_UB_22      -0.0699560000
_diffrn_orient_matrix_UB_23      -0.0544425000
_diffrn_orient_matrix_UB_31      -0.0128652000
_diffrn_orient_matrix_UB_32      -0.0656950000
_diffrn_orient_matrix_UB_33      0.0887657000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8196
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.395
_diffrn_reflns_theta_min         3.559
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.085
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7e (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             1082
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details
;
 Flack x determined using 555 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.013(5)
_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     128
_refine_ls_number_reflns         1654
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0646
_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^)+(0.1370P)^2^+2.2804P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1914
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.895
_reflns_Friedel_fraction_max     0.863
_reflns_number_gt                1510
_reflns_number_total             1654
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06593d2.cif
_cod_data_source_block           Co-pydc-TPB
_cod_depositor_comments
'Adding full bibliography for 7122380--7122382.cif.'
_cod_original_cell_volume        2556.78(11)
_cod_database_code               7122382
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N Co'
_chemical_oxdiff_usercomment     st
_reflns_odcompleteness_completeness 99.69
_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 O(H) groups
2. Shared sites
{C14, N2}
3. Uiso/Uaniso restraints and constraints
Uanis(C4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C14) = Uanis(N2)
4. Others
 Fixed Sof: H1(0.16667) C14(0.335) C3(0.5) H3(0.5) N1(0.5) C2(0.5) H2(0.5)
 C5(0.5) C6(0.5) H6(0.5) C4(0.5) H4(0.5) N2(0.16667)
5.a Ternary CH refined with riding coordinates:
 O1(H1)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C14(H14), C11(H11), C10(H10), C3(H3), C2(H2), C6(H6), C4(H4)
5.c Fitted hexagon refined as free rotating group:
 C3(N1,C2,C5,C6,C4)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.177
_oxdiff_exptl_absorpt_empirical_full_min 0.857