Syntheses of four porous 3-D Cd(ii) metal‒organic frameworks from a new multidentate ligand 5-(imidazol-1-yl)-N′-(pyridin-4-ylmethylene) nicotinohydrazide and their characterization and adsorption properties
Zhu, Gui-Ying; Liu, Zhenliang; Wang, Jia; Niu, Xue; Wang, Teng; Jin, Guo-Xia; Ma, Jian-Ping; RSC Advances 10 (2020) 30650–30655; doi:10.1039/D0RA05131D

data_7241079
_publ_section_title
;
 Syntheses of four porous 3-D Cd(ii) metal--organic frameworks from a new
 multidentate ligand 5-(imidazol-1-yl)-N&#x2032;-(pyridin-4-ylmethylene)
 nicotinohydrazide and their characterization and adsorption properties
;
_journal_issue                   51
_journal_name_full               'RSC Advances'
_journal_page_first              30650
_journal_page_last               30655
_journal_paper_doi               10.1039/D0RA05131D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C15 H11 Br Cd N6 O'
_chemical_formula_sum            'C15 H11 Br Cd N6 O'
_chemical_formula_weight         483.61
_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_Int_Tables_number      14
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-07-15 deposited with the CCDC.	2020-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.171(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.1595(7)
_cell_length_b                   13.7222(9)
_cell_length_c                   11.8323(7)
_cell_measurement_reflns_used    4545
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.6020
_cell_measurement_theta_min      7.1950
_cell_volume                     2262.9(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9756
_diffrn_measured_fraction_theta_max 0.9756
_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    -25.00  14.00   1.00    1.00    --    0.00 -57.00  90.00   39
  2  \w      5.00  95.00   1.00    1.00    --   54.00 -99.00  30.00   90
  3  \w     98.00 141.00   1.00    1.00    --  108.00 -91.00   0.00   43
  4  \w    113.00 138.00   1.00    1.00    --  108.00 -77.00 -60.00   25
  5  \w     97.00 134.00   1.00    1.00    --  108.00 -37.00  60.00   37
  6  \w    124.00 176.00   1.00    1.00    --  108.00  63.00 150.00   52
  7  \w    122.00 153.00   1.00    1.00    --  108.00 111.00  60.00   31
  8  \w    113.00 177.00   1.00    1.00    --  108.00  77.00 120.00   64
  9  \w     86.00 112.00   1.00    1.00    --  108.00  63.00 150.00   26
 10  \w     44.00  88.00   1.00    1.00    --  108.00 -37.00  60.00   44
 11  \w     41.00 100.00   1.00    1.00    --  108.00-111.00  60.00   59
 12  \w     43.00  98.00   1.00    1.00    --  108.00 -77.00 -60.00   55
 13  \w     45.00 116.00   1.00    1.00    --  108.00-111.00 -90.00   71
 14  \w     34.00 124.00   1.00    1.00    --   54.00  37.00-180.00   90
 15  \w     32.00  66.00   1.00    1.00    --    0.00  57.00   0.00   34
 16  \w     35.00 108.00   1.00    1.00    --   54.00  57.00 -90.00   73
 17  \w     -4.00  22.00   1.00    1.00    --    0.00  57.00 -30.00   26
 18  \w    -69.00 -42.00   1.00    1.00    --    0.00 -57.00  90.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0614006000
_diffrn_orient_matrix_UB_12      -0.0240016000
_diffrn_orient_matrix_UB_13      0.0917331000
_diffrn_orient_matrix_UB_21      -0.0652769000
_diffrn_orient_matrix_UB_22      0.0880871000
_diffrn_orient_matrix_UB_23      -0.0396662000
_diffrn_orient_matrix_UB_31      -0.0648142000
_diffrn_orient_matrix_UB_32      -0.0652763000
_diffrn_orient_matrix_UB_33      -0.0865925000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8474
_diffrn_reflns_theta_full        71.0955
_diffrn_reflns_theta_max         71.10
_diffrn_reflns_theta_min         3.17
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.898
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.4194
_exptl_crystal_description       block
_exptl_crystal_F_000             936.2073
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.8557
_refine_diff_density_min         -1.5270
_refine_diff_density_rms         0.1164
_refine_ls_d_res_high            0.8148
_refine_ls_d_res_low             13.9370
_refine_ls_goodness_of_fit_ref   1.0424
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4283
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0424
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0327P)^2^+8.7672P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0887
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              16
_reflns_limit_h_min              -17
_reflns_limit_k_max              16
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3979
_reflns_number_total             4283
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d0ra05131d2.cif
_cod_data_source_block           exp_1711_sqd
_cod_depositor_comments
'Adding full bibliography for 7241077--7241080.cif.'
_cod_database_code               7241079
_chemical_oxdiff_formula         'C1 H1 O1 N1 Cd1'
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Sof(C6')=Sof(H6')=Sof(C7')=Sof(H7')=1-FVAR(1)
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C10(H10), C5(H5), C3(H3), C13(H13), C8(H8), C15(H15), C14(H14),
 C12(H12), C6(H6), C7(H7), C6'(H6'), C7'(H7')
;
_platon_squeeze_void_probe_radius 1.20
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.332
_oxdiff_exptl_absorpt_empirical_full_min 0.706