Trifunctional metal-organic platform for environmental remediation: structural features with peripheral hydroxyl groups facilitate adsorption, degradation and reduction processes.
Kaur, Harpreet; Kumar, Rakesh; Kumar, Ajay; Krishnan, Venkata; Koner, Rik Rani; Dalton transactions (Cambridge, England : 2003) 48 (2019) 915–927; doi:10.1039/c8dt04180f

data_7048237
_publ_section_title
;
 Trifunctional metal-organic platform for environmental remediation:
 structural features with peripheral hydroxyl groups facilitate
 adsorption, degradation and reduction processes.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              915
_journal_page_last               927
_journal_paper_doi               10.1039/c8dt04180f
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C43 H30 Cd N4 O6'
_chemical_formula_sum            'C43 H30 Cd N4 O6'
_chemical_formula_weight         811.11
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-11
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_audit_update_record
;
2018-07-15 deposited with the CCDC.
2018-11-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.141(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.6269(3)
_cell_length_b                   16.8816(4)
_cell_length_c                   19.4131(5)
_cell_measurement_reflns_used    6844
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      66.8830
_cell_measurement_theta_min      2.6310
_cell_volume                     4267.50(19)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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    -50.00  62.00   1.00    1.00    --   25.57 -57.00   0.00  112
  2  \w      1.00  99.00   1.00    4.50    --   66.78 -94.00 -90.00   98
  3  \w     62.00 112.00   1.00   25.00    --  108.00-104.00-150.00   50
  4  \w     74.00 121.00   1.00   25.00    --  108.00 -21.00-120.00   47
  5  \w    127.00 177.00   1.00   25.00    --  108.00 -21.00-120.00   50
  6  \w    104.00 178.00   1.00   25.00    --  108.00  32.00 -30.00   74
  7  \w    118.00 169.00   1.00   25.00    --  108.00  43.00  60.00   51
  8  \w    146.00 178.00   1.00   25.00    --  108.00 104.00 150.00   32
  9  \w    100.00 137.00   1.00    4.50    --   66.78 111.00 -30.00   37
 10  \w     97.00 136.00   1.00    4.50    --   66.78 178.00-120.00   39
 11  \w     63.00 131.00   1.00    4.50    --   66.78  61.00  60.00   68
 12  \w     66.00  92.00   1.00   25.00    --  108.00  43.00  60.00   26
 13  \w     43.00  91.00   1.00   25.00    --  108.00  32.00 -30.00   48
 14  \w     26.00  53.00   1.00   25.00    --  108.00 -21.00-120.00   27
 15  \w     38.00 143.00   1.00   25.00    --  108.00 -65.00-180.00  105
 16  \w     52.00  89.00   1.00   25.00    --  108.00-104.00-180.00   37
 17  \w     30.00  61.00   1.00   25.00    --  108.00-104.00-150.00   31
 18  \w     23.00  50.00   1.00   25.00    --  108.00-104.00-180.00   27
 19  \w    -13.00 106.00   1.00    4.50    --   66.78 -45.00 -90.00  119
 20  \w    103.00 146.00   1.00   25.00    --  108.00 -54.00  30.00   43
 21  \w     31.00  87.00   1.00   25.00    --  108.00 -54.00  30.00   56
 22  \w    -49.00  57.00   1.00    1.00    --   25.57 -57.00  90.00  106
;
_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      -0.0506937000
_diffrn_orient_matrix_UB_12      0.0264252000
_diffrn_orient_matrix_UB_13      -0.0784019000
_diffrn_orient_matrix_UB_21      0.1054185000
_diffrn_orient_matrix_UB_22      -0.0021634000
_diffrn_orient_matrix_UB_23      -0.0142256000
_diffrn_orient_matrix_UB_31      -0.0179511000
_diffrn_orient_matrix_UB_32      -0.0872870000
_diffrn_orient_matrix_UB_33      -0.0233919000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0279
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15192
_diffrn_reflns_theta_full        66.93
_diffrn_reflns_theta_max         66.93
_diffrn_reflns_theta_min         3.54
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.490
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.426
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       monoclinic
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.800
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         7484
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0331
_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^)+(0.0541P)^2^+0.4932P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                6552
_reflns_number_total             7484
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8dt04180f2.cif
_cod_data_source_block           cd_112_rt_cu
_cod_depositor_comments          'Adding full bibliography for 7048237.cif.'
_cod_original_cell_volume        4267.52(19)
_cod_database_code               7048237
_chemical_oxdiff_formula         'C172 H120 Cd4 N16 O24'
_reflns_odcompleteness_completeness 98.09
_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 C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C47(H47), C16(H16), C9(H9), C44(H44), C48(H48), C45(H45), C4(H4), C21(H21),
 C35(H35), C53(H53), C41(H41), C54(H54), C51(H51), C32(H32), C42(H42), C18(H18),
  C36(H36), C7(H7), C50(H50), C5(H5), C20(H20), C33(H33), C19(H19), C6(H6),
 C39(H39), C38(H38)
2.c Idealised tetrahedral OH refined as rotating group:
 O30(H30), O26(H26)
;
_olex2_date_sample_data_collection 2017-12-20
_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 1.635
_oxdiff_exptl_absorpt_empirical_full_min 0.775