Amino functionalized Zn/Cd-metal-organic frameworks for selective CO<sub>2</sub> adsorption and Knoevenagel condensation reactions.
Zhai, Zhi-Wei; Yang, Shuang-Hua; Lv, Ya-Ru; Du, Chen-Xia; Li, Lin-Ke; Zang, Shuang-Quan; Dalton transactions (Cambridge, England : 2003) 48 (2019) 4007–4014; doi:10.1039/c9dt00391f

data_7049139
_publ_section_title
;
 Amino functionalized Zn/Cd-metal-organic frameworks for selective
 CO<sub>2</sub> adsorption and Knoevenagel condensation reactions.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4007
_journal_page_last               4014
_journal_paper_doi               10.1039/c9dt00391f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C22 H13 Cd N5 O4 S2, 0.5[H2O], 1[C3H7NO]'
_chemical_formula_sum            'C25 H21 Cd N6 O5.5 S2'
_chemical_formula_weight         670.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-16
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-02-17 deposited with the CCDC.    2019-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.8040(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.56520(10)
_cell_length_b                   14.40230(10)
_cell_length_c                   13.93520(10)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.9630
_cell_measurement_theta_min      3.0680
_cell_volume                     2674.26(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.7b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.7b (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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_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    -88.00  13.00   0.50    0.50    --    0.00 -19.00 -90.00  202
  2  \w    -22.00  33.00   0.50    0.50    --    0.00  57.00 120.00  110
  3  \w    -32.00  -6.00   0.50    0.50    --    0.00 -38.00-120.00   52
  4  \w    -89.00 -51.00   0.50    0.50    --    0.00 -38.00-120.00   76
  5  \w      6.00 118.00   0.50    0.84    --   95.20 -61.00  90.00  224
  6  \w     31.00 120.00   0.50    0.84    --   95.20 -61.00-120.00  178
  7  \w     31.00  73.00   0.50    0.84    --   95.20 -77.00  90.00   84
  8  \w     76.00 116.00   0.50    0.84    --   95.20  15.00 -60.00   80
  9  \w     18.00  44.00   0.50    0.84    --   95.20 -77.00-150.00   52
 10  \w     44.00 122.00   0.50    0.84    --   95.20 -82.00-120.00  156
 11  \w     88.00 126.00   0.50    0.84    --   95.20 -77.00  90.00   76
 12  \w     49.00 110.00   0.50    0.84    --   95.20 -30.00 120.00  122
 13  \w     68.00 102.00   0.50    0.84    --   95.20 -30.00 -90.00   68
 14  \w      6.00  45.00   0.50    0.84    --   95.20 -30.00 120.00   78
;
_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      0.0726647000
_diffrn_orient_matrix_UB_12      -0.0393359000
_diffrn_orient_matrix_UB_13      -0.0625438000
_diffrn_orient_matrix_UB_21      0.0885452000
_diffrn_orient_matrix_UB_22      0.0146139000
_diffrn_orient_matrix_UB_23      0.0856378000
_diffrn_orient_matrix_UB_31      -0.0159408000
_diffrn_orient_matrix_UB_32      -0.0983451000
_diffrn_orient_matrix_UB_33      0.0377250000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14867
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.004
_diffrn_reflns_theta_min         4.174
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.438
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.7b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.664
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.275
_refine_diff_density_min         -1.715
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5251
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0765P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1140
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4722
_reflns_number_total             5251
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt00391f2.cif
_cod_data_source_block           20170629e2-hy
_cod_depositor_comments
'Adding full bibliography for 7049138--7049139.cif.'
_cod_database_code               7049139
_shelxl_version_number           2013-2
_chemical_oxdiff_formula         'C H O N S Cd'
_shelx_estimated_absorpt_t_max   0.682
_shelx_estimated_absorpt_t_min   0.288
_reflns_odcompleteness_completeness 99.98
_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 N(H,H) groups
2. Shared sites
{C3A, C3B}
{C4A, C4B}
3. Uiso/Uaniso restraints and constraints
Uanis(C4A) = Uanis(C4B)
Uanis(C3A) = Uanis(C3B)
4. Others
 Sof(N5B)=Sof(H5Ba)=Sof(H5Bb)=Sof(C4A)=Sof(C3B)=Sof(H3B)=1-FVAR(1)
 Sof(N5A)=Sof(H5Aa)=Sof(H5Ab)=Sof(C3A)=Sof(C4B)=Sof(H4B)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C19(H19), C10(H10), C21(H21), C12(H12), C7(H7), C18(H18),
 C22(H22), C6(H6), C4B(H4B), C3B(H3B)
5.b X=CH2 refined with riding coordinates:
 N5A(H5Aa,H5Ab), N5B(H5Ba,H5Bb)
;
_shelx_res_checksum              41925
_shelx_fab_checksum              67330
_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 1.931
_oxdiff_exptl_absorpt_empirical_full_min 0.590