Adsorption behaviour of a CdII‒triazole MOF for butan-2-one in a single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen bonding and C—H...π interactions
Wang, Jia; You, Tianchao; Wang, Teng; Liu, Qikui; Ma, Jianping; Jin, Guoxia; Acta Crystallographica Section C Structural Chemistry 75 (2019) 806–; doi:10.1107/S2053229619006788

data_2021656
_publ_section_title
;
 Adsorption behaviour of a CdII--triazole MOF for butan-2-one in a
 single-crystal-to-single-crystal (SCSC) fashion: the role of hydrogen
 bonding and C---H...\p interactions
;
_journal_coeditor_code           UK3178
_journal_issue                   6
_journal_name_full
'Acta Crystallographica Section C Structural Chemistry'
_journal_page_first              806
_journal_paper_doi               10.1107/S2053229619006788
_journal_volume                  75
_journal_year                    2019
_chemical_absolute_configuration ad
_chemical_formula_iupac          '[Cd1 (C24 H18 N6)2] (Cl O4)2, 1.5C4 H8 O'
_chemical_formula_moiety
'C48 H36 Cd1 N12 2+, 2(Cl O4 -), 1.5(C4 H8 O)'
_chemical_formula_sum            'C54 H48 Cd Cl2 N12 O9.5'
_chemical_formula_weight         1200.34
_chemical_name_systematic
'Poly[[bis{\m~3~-4-amino-3,5-bis[3-(pyridin-4-yl)phenyl]-1,2,4-triazole}cadmium(II)] bis(perchlorate) butanone sesquisolvate]'
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.9167(2)
_cell_length_b                   15.9167(2)
_cell_length_c                   21.5498(9)
_cell_measurement_reflns_used    4723
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.5720
_cell_measurement_theta_min      4.4290
_cell_volume                     5459.5(2)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2015)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
SHELXL (Sheldrick, 2008)
;
_computing_structure_refinement
;
OLEX2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
SUPERFLIP (Palatinus & Chapuis, 2007)
;
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9775
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova Dual Cu at zero Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11211
_diffrn_reflns_theta_full        70.70
_diffrn_reflns_theta_max         70.70
_diffrn_reflns_theta_min         4.96
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.677
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84449
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Rigaku OD, 2015)
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2456
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.897
_refine_diff_density_min         -1.178
_refine_ls_abs_structure_details
;
Flack (1983)
;
_refine_ls_abs_structure_Flack   -0.016(11)
_refine_ls_extinction_coef       0.00027(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5136
_refine_ls_number_restraints     66
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0913P)^2^+8.7372P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                4787
_reflns_number_total             5136
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            uk3178sup1.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C54 H48 Cd Cl2 N12 O9.50'
_cod_database_code               2021656
_cod_database_fobs_code 2021656