Modulation of Magnetic Behavior and Hg2+ Removal by Solvent-Assisted Linker Exchange Based on a Water-Stable 3D MOF
Shao, Zhichao; Huang, Chao; Dang, Jian; Wu, Qiong; Liu, Yeye; Ding, Jie; Hou, Hongwei; Chemistry of Materials 30 (2018) 7979–; doi:10.1021/acs.chemmater.8b03621

data_4003396
_publ_section_title
;
 Modulation of Magnetic Behavior and Hg2+ Removal by Solvent-Assisted
 Linker Exchange Based on a Water-Stable 3D MOF
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              7979
_journal_paper_doi               10.1021/acs.chemmater.8b03621
_journal_volume                  30
_journal_year                    2018
_chemical_formula_moiety         'C19 H24 N3 Ni1.50 O13'
_chemical_formula_sum            'C19 H24 N3 Ni1.5 O13'
_chemical_formula_weight         590.48
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 128.843(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.835(2)
_cell_length_b                   10.0088(6)
_cell_length_c                   21.924(3)
_cell_measurement_reflns_used    9297
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      2.39
_cell_volume                     4928.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker D8 VENTURE'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            41045
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  0.8974
_exptl_absorpt_correction_T_min  0.8566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker 2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         2.372
_refine_diff_density_min         -0.912
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4583
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0691
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1389P)^2^+40.4919P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2025
_refine_ls_wR_factor_ref         0.2186
_reflns_number_gt                4138
_reflns_number_total             4583
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm8b03621_si_003.cif
_cod_data_source_block           b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4928.0(7)
_cod_original_sg_symbol_H-M      'C2/c  '
_cod_original_formula_sum        'C19 H24 N3 Ni1.50 O13'
_cod_database_code               4003396