Cation-Exchange Porosity Tuning in a Dynamic 4d-4f-3d Framework for Ni(II) Ion-Selective Luminescent Probe.
Wang, Ying; Wang, Xiu-Guang; Yuan, Bin; Shao, Cheng-Yuan; Chen, Yuan-Yuan; Zhou, Bing-Bing; Li, Ming-Shu; An, Xiao-Mai; Cheng, Peng; Zhao, Xiao-Jun; Inorganic chemistry 54 (2015) 4456–4465; doi:10.1021/acs.inorgchem.5b00217

data_4342768
_publ_section_title
;
 Cation-Exchange Porosity Tuning in a Dynamic 4d-4f-3d Framework for
 Ni(II) Ion-Selective Luminescent Probe.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4456
_journal_page_last               4465
_journal_paper_doi               10.1021/acs.inorgchem.5b00217
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C48 H78 Cd4 Mn2 O75 Yb4'
_chemical_formula_weight         3106.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           228
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4ud 2vw 3'
_symmetry_space_group_name_H-M   'F d -3 c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.9261(11)
_cell_length_b                   25.9261(11)
_cell_length_c                   25.9261(11)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.7771
_cell_measurement_theta_min      2.7188
_cell_volume                     17426.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.564
_diffrn_measured_fraction_theta_max 0.564
_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  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1694
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    5.610
_exptl_absorpt_correction_T_max  0.5292
_exptl_absorpt_correction_T_min  0.4866
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    2.368
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11904
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.719
_refine_diff_density_min         -2.219
_refine_diff_density_rms         0.233
_refine_ls_extinction_coef       0.000006(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         366
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1585P)^2^+253.9573P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2248
_refine_ls_wR_factor_ref         0.2538
_reflns_number_gt                223
_reflns_number_total             366
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00217_si_004.cif
_cod_data_source_block           p120114c-i
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342768.cif.
;
_cod_original_cell_volume        17426.6(12)
_cod_original_sg_symbol_H-M      Fd-3c
_cod_database_code               4342768