In-Situ Ligand Formation-Driven Preparation of a Heterometallic Metal-Organic Framework for Highly Selective Separation of Light Hydrocarbons and Efficient Mercury Adsorption.
Han, Yi; Zheng, Hao; Liu, Kang; Wang, Hongli; Huang, Hongliang; Xie, Lin-Hua; Wang, Lei; Li, Jian-Rong; ACS applied materials & interfaces 8 (2016) 23331–23337; doi:10.1021/acsami.6b08397

data_4513966
_publ_section_title
;
 In-Situ Ligand Formation-Driven Preparation of a Heterometallic
 Metal-Organic Framework for Highly Selective Separation of Light
 Hydrocarbons and Efficient Mercury Adsorption.
;
_journal_issue                   35
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              23331
_journal_page_last               23337
_journal_paper_doi               10.1021/acsami.6b08397
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C26 H20 Cu4 In N5 O8 S4'
_chemical_formula_weight         1027.69
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           224
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4bc 2bc 3'
_symmetry_space_group_name_H-M   'P n -3 m :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            6
_cell_length_a                   22.0484(2)
_cell_length_b                   22.0484(2)
_cell_length_c                   22.0484(2)
_cell_measurement_reflns_used    3348
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      73.1940
_cell_measurement_theta_min      4.0230
_cell_volume                     10718.43(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_sigmaI/netI    0.0266
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10905
_diffrn_reflns_theta_full        74.28
_diffrn_reflns_theta_max         74.28
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    5.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54414
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.955
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_platon_squeeze_details
;
;
_refine_diff_density_max         1.761
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         2014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0558
_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^)+(0.1192P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1576
_reflns_number_gt                1591
_reflns_number_total             2014
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b08397_si_002.cif
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Cubic' changed to 'cubic' according
to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      Pn-3m
_cod_database_code               4513966