A CoII-based metal‒organic framework based on [Co6(μ3-OH)4] units exhibiting selective sorption of C2H2over CO2and CH4
Chen, Di-Ming; Tian, Jia-Yue; Liu, Chun-Sen; Du, Miao; CrystEngComm 18 (2016) 3760–; doi:10.1039/C6CE00709K

data_7225079
_publ_section_title
;
 A CoII-based metal--organic framework based on [Co6(\m3-OH)4] units
 exhibiting selective sorption of C2H2over CO2and CH4
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3760
_journal_paper_doi               10.1039/C6CE00709K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C24 H18 Co3 N4 O10'
_chemical_formula_sum            'C24 H18 Co3 N4 O10'
_chemical_formula_weight         699.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1l8pzj
_audit_creation_date             2015-10-08
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-03-15 deposited with the CCDC.
2016-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 97.604(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.2607(2)
_cell_length_b                   12.0677(3)
_cell_length_c                   31.0183(7)
_cell_measurement_reflns_used    6061
_cell_measurement_temperature    285.9(6)
_cell_measurement_theta_max      27.0760
_cell_measurement_theta_min      3.2110
_cell_volume                     3435.98(14)
_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_environment      air
_diffrn_ambient_temperature      285.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2542
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -24.00   36.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425  -37.0000  -60.0000 60

  2 omega   15.00   55.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425  -99.0000    0.0000 40

  3 omega    8.00   47.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425  -99.0000   90.0000 39

  4 omega   62.00   88.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425 -178.0000  -30.0000 26

  5 omega  -24.00   22.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6988  -99.0000  -30.0000 46

  6 omega  -51.00   33.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425  -57.0000 -150.0000 84

  7 omega  -20.00   85.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       16.5425    0.0000 -180.0000 105

  8 omega  -44.00    7.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6988  -77.0000  120.0000 51

  9 omega  -60.00  -16.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.6988  -19.0000  -60.0000 44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0757870000
_diffrn_orient_matrix_UB_12      0.0027186000
_diffrn_orient_matrix_UB_13      0.0013629000
_diffrn_orient_matrix_UB_21      -0.0103557000
_diffrn_orient_matrix_UB_22      -0.0509745000
_diffrn_orient_matrix_UB_23      -0.0113587000
_diffrn_orient_matrix_UB_31      0.0110649000
_diffrn_orient_matrix_UB_32      -0.0291247000
_diffrn_orient_matrix_UB_33      0.0200311000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0560
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            29718
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.785
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.481
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91110
_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    1.352
_exptl_crystal_F_000             1404
_platon_squeeze_details
;
;
_refine_diff_density_max         1.196
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         6048
_refine_ls_number_restraints     120
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0582
_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^)+(0.1120P)^2^+19.7590P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1905
_refine_ls_wR_factor_ref         0.2157
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4625
_reflns_number_total             6048
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00709k2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7225079.cif.'
_cod_original_cell_volume        3435.98(15)
_cod_database_code               7225079
_chemical_oxdiff_formula         'C H O N Co'
_reflns_odcompleteness_completeness 99.76
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
N42 \\sim C2 \\sim C1 \\sim C61 \\sim C3 \\sim C36 \\sim C37 \\sim C4 \\sim C56
\\sim C5: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C2)=Sof(H2A)=Sof(C3)=Sof(H3)=Sof(C4)=Sof(H4)=Sof(C5)=Sof(H5)=1-FVAR(1)
 Sof(C37)=Sof(H37)=Sof(C56)=Sof(H56)=Sof(C61)=Sof(H61)=Sof(C1)=Sof(H1)=FVAR(1)
4.a Riding coordinates:
 O2(H2), O15(H15)
4.b Aromatic/amide H refined with riding coordinates:
 C67(H67), C62(H62), C64(H64), C68(H68), C65(H65), C69(H69), C63(H63),
 C0AA(H0AA), C1AA(H1AA), C15(H15A), C32(H32), C37(H37), C48(H48), C56(H56),
 C61(H61), C1(H1), C2(H2A), C3(H3), C4(H4), C5(H5)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'