Spatial confinement of a cationic MOF: a SC-SC approach for high capacity Cr(vi)-oxyanion capture in aqueous solution.
Fu, Hong-Ru; Wang, Ning; Qin, Jian-Hua; Han, Min-Le; Ma, Lu-Fang; Wang, Fei; Chemical communications (Cambridge, England) 54 (2018) 11645–11648; doi:10.1039/c8cc05990j

data_7122369
_publ_section_title
;
 Spatial confinement of a cationic MOF: a SC-SC approach for high capacity
 Cr(vi)-oxyanion capture in aqueous solution.
;
_journal_issue                   82
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11645
_journal_page_last               11648
_journal_paper_doi               10.1039/c8cc05990j
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         '0.5(C216 H168 N56 O4 Zn8), 1.5(Cr2 O8)'
_chemical_formula_sum            'C108 H84 Cr3 N28 O14 Zn4'
_chemical_formula_weight         2415.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2018-07-06
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-07-06 deposited with the CCDC.
2018-09-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.410(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.349(12)
_cell_length_b                   15.649(6)
_cell_length_c                   30.830(13)
_cell_measurement_reflns_used    15709
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4778
_cell_measurement_theta_min      2.2652
_cell_volume                     13437(9)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0980
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            52209
_diffrn_reflns_theta_full        27.42
_diffrn_reflns_theta_max         27.42
_diffrn_reflns_theta_min         2.27
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.846
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4928
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.311
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         15316
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1226
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1100P)^2^+50.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2572
_refine_ls_wR_factor_ref         0.2791
_reflns_number_gt                9587
_reflns_number_total             14854
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8cc05990j2.cif
_cod_data_source_block           a_sqd
_cod_depositor_comments
'Adding full bibliography for 7122368--7122369.cif.'
_cod_database_code               7122369
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 Cr1-O10
 1.5 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: Cr00(0.5) O9(0.5) O3(0.5) O5(0.5) O2(0.5) O10(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C51(H51), C46(H46), C5(H5), C53(H53), C50(H50), C28(H28), C45(H45), C27(H27),
 C6(H6), C19(H19), C32(H32), C26(H26), C33(H33), C36(H36), C41(H41), C1(H1),
 C44(H44), C23(H23), C35(H35), C8(H8), C15(H15), C24(H24), C10(H10), C9(H9),
 C37(H37), C48(H48), C14(H14), C54(H54), C18(H18), C42(H42), C20(H20), C17(H17),
  C39(H39), C47(H47), C21(H21), C38(H38), C11(H11), C12(H12), C2(H2), C30(H30),
 C3(H3), C29(H29)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'