Sulfate-Incarcerating Nanojars: Solution and Solid-State Studies, Sulfate Extraction from Water, and Anion Exchange with Carbonate.
Ahmed, Basil M.; Hartman, Christian K.; Mezei, Gellert; Inorganic chemistry 55 (2016) 10666–10679; doi:10.1021/acs.inorgchem.6b01909

data_4349119
_publ_section_title
;
 Sulfate-Incarcerating Nanojars: Solution and Solid-State Studies, Sulfate
 Extraction from Water, and Anion Exchange with Carbonate.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10666
_journal_page_last               10679
_journal_paper_doi               10.1021/acs.inorgchem.6b01909
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C127 H204 Cu29 N60 O37 S'
_chemical_formula_weight         5038.21
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 112.7050(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.0011(5)
_cell_length_b                   31.0554(6)
_cell_length_c                   23.9147(5)
_cell_measurement_reflns_used    9750
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.29
_cell_measurement_theta_min      2.19
_cell_volume                     18499.2(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0794
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            186003
_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         28.455
_diffrn_reflns_theta_min         1.828
_exptl_absorpt_coefficient_mu    3.345
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_description       block
_exptl_crystal_F_000             10156
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.868
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1190
_refine_ls_number_reflns         23332
_refine_ls_number_restraints     31
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0557P)^2^+115.2298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1311
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16060
_reflns_number_total             23332
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01909_si_001.cif
_cod_data_source_block           Cu29SO4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4349119
_shelxl_version_number           2014/6
_shelx_res_checksum              75743
_shelx_hkl_checksum              33531