Two interpenetrated metal‒organic frameworks with a slim ethynyl-based ligand: designed for selective gas adsorption and structural tuning
Kong, Xiang-Jing; Zhang, Yong-Zheng; He, Tao; Wu, Xue-Qian; Xu, Ming-Ming; Wang, Si-Nan; Xie, Lin-Hua; Li, Jian-Rong; CrystEngComm 20 (2018) 6018–; doi:10.1039/C8CE00779A

data_7230952
_publ_section_title
;
 Two interpenetrated metal--organic frameworks with a slim ethynyl-based
 ligand: designed for selective gas adsorption and structural tuning
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              6018
_journal_paper_doi               10.1039/C8CE00779A
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C42 H22 Cu2 O10'
_chemical_formula_sum            'C42 H22 Cu2 O10'
_chemical_formula_weight         813.67
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2018-05-05
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-05-10 deposited with the CCDC.
2018-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.317(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   42.7196(15)
_cell_length_b                   23.6272(18)
_cell_length_c                   21.5936(9)
_cell_measurement_reflns_used    2519
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      72.3100
_cell_measurement_theta_min      3.6400
_cell_volume                     18814.8(19)
_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      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1688
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
  1 omega  -96.00   -2.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3553  125.0000    0.0000 94

  2 omega -115.00  -23.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -42.3553  -38.0000   90.0000 92

  3 omega   62.00   92.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       42.3553  174.0000  -84.0000 30

  4 omega   89.00  177.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562   45.0000  -60.0000 88

  5 omega   40.00  130.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562  -45.0000  120.0000 90

  6 omega   89.00  115.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562   61.0000  -90.0000 26

  7 omega  111.00  151.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562   45.0000    0.0000 40

  8 omega  151.00  176.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562   61.0000  -90.0000 25

  9 omega   32.00   64.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562 -114.0000   45.0000 32

 10 omega   97.00  177.00   1.0000   22.5000
omega____ theta____ kappa____ phi______ frames
    -      105.9562  125.0000   90.0000 80
;
_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      0.0552896000
_diffrn_orient_matrix_UB_12      0.0412108000
_diffrn_orient_matrix_UB_13      -0.0003724000
_diffrn_orient_matrix_UB_21      0.0082500000
_diffrn_orient_matrix_UB_22      -0.0083171000
_diffrn_orient_matrix_UB_23      0.0411565000
_diffrn_orient_matrix_UB_31      0.0443583000
_diffrn_orient_matrix_UB_32      -0.0498094000
_diffrn_orient_matrix_UB_33      -0.0071701000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.1321
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30784
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        63.687
_diffrn_reflns_theta_max         63.687
_diffrn_reflns_theta_min         3.666
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53044
_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.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.575
_exptl_crystal_F_000             3296
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         14747
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0991
_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^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2629
_refine_ls_wR_factor_ref         0.2937
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6060
_reflns_number_total             14747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00779a2.cif
_cod_data_source_block           BUT-43
_cod_depositor_comments
'Adding full bibliography for 7230951--7230952.cif.'
_cod_database_code               7230952
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H O Cu'
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.915
_reflns_odcompleteness_completeness 94.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     63.60
_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. Restrained distances
 C18-C19 = C33-C35 = C18-C20
 1.34 with sigma of 0.01
 C1-C2
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C19) \\sim Ueq, Uanis(C35) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.005
Uanis(C26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.005
4.a Rotating group:
 O10(H10A,H10B), O9(H9A,H9B)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C3(H3), C11(H11), C7(H7), C4(H4), C6(H6), C38(H38), C42(H42),
 C34(H34), C31(H31), C39(H39), C30(H30), C41(H41), C27(H27), C26(H26), C20(H20),
  C19(H19), C35(H35)
;
_shelx_res_checksum              59049
_shelx_fab_checksum              50584
_olex2_submission_special_instructions 'No special instructions were received'