Polymerization led selective detection and removal of Zn<sup>2+</sup> and Cd<sup>2+</sup> ions: isolation of Zn- and Cd-MOFs and reversibility studies.
Pandey, Saurabh; Kumar, Pramod; Gupta, Rajeev; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14686–14695; doi:10.1039/c8dt01956h

data_7047523
_publ_section_title
;
 Polymerization led selective detection and removal of Zn<sup>2+</sup> and
 Cd<sup>2+</sup> ions: isolation of Zn- and Cd-MOFs and reversibility
 studies.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14686
_journal_page_last               14695
_journal_paper_doi               10.1039/c8dt01956h
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C99 H69 Cd3 N15 O18, 20(H2O)'
_chemical_formula_sum            'C99 H109 Cd3 N15 O38'
_chemical_formula_weight         2454.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-07-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-09-08 deposited with the CCDC.
2018-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3557(9)
_cell_length_b                   24.1536(15)
_cell_length_c                   33.691(2)
_cell_measurement_reflns_used    121
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.54
_cell_volume                     11682.1(12)
_computing_cell_refinement       'Bruker Kappa Apex'
_computing_data_collection       'Bruker Kappa Apex'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2016/4)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            186953
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.292
_diffrn_reflns_theta_min         2.046
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       block
_exptl_crystal_F_000             4826
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.230
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.186
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.11(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1298
_refine_ls_number_reflns         28995
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0648
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0930P)^2^+4.4734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1439
_refine_ls_wR_factor_ref         0.1554
_reflns_Friedel_coverage         0.857
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                25681
_reflns_number_total             28995
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01956h2.cif
_cod_data_source_block           23juld_0m
_cod_depositor_comments
'Adding full bibliography for 7047521--7047523.cif.'
_cod_original_cell_volume        11682.1(13)
_cod_database_code               7047523
_shelx_shelxl_version_number     2016/4
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.89(2)
 0.11(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
3.a Free rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB), O3W(H3WA,H3WB)
3.b Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C92(H92A,H92B), C26(H26A,H26B), C13(H13A,H13B), C79(H79A,
 H79B), C46(H46A,H46B)
3.c Aromatic/amide H refined with riding coordinates:
 C97(H97), C95(H95), C94(H94), C29(H29), C22(H22), C65(H65), C18(H18),
 C84(H84), C19(H19), C98(H98), C58(H58), C28(H28), C64(H64), C32(H32), C81(H81),
  C42(H42), C90(H90), C38(H38), C78(H78), C23(H23), C85(H85), C15(H15),
 C51(H51), C61(H61), C77(H77), C62(H62), C49(H49), C31(H31), C24(H24), C57(H57),
  C37(H37), C82(H82), C16(H16), C3(H3), C55(H55), C48(H48), C56(H56), C44(H44),
 C4(H4), C36(H36), C5(H5), C43(H43), C45(H45), C9(H9), C91(H91), C25(H25),
 C88(H88), C52(H52), C89(H89), C71(H71), C12(H12), C69(H69), C70(H70), C11(H11),
  C75(H75), C10(H10), C76(H76)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 897 electrons were
found in a volume of 2999\%A^3 in 2 voids.
This is consistent with the presence of
12[H2O] water molecules. Adding other water molecules (8 H2O) 
there will be total of 20 water molecules in formula unit.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              32766
_shelx_fab_checksum              37302
_olex2_submission_special_instructions 'No special instructions were received'