Why Porous Materials Have Selective Adsorptions: A Rational Aspect from Electrodynamics.
Chen, Qiang; Ma, Yuguang; Song, Wei-Chao; Chang, Ze; Li, Jian-Rong; Zhang, Jun; Sun, Hong-Wei; Balbuena, Perla B.; Bu, Xian-He; Inorganic chemistry 56 (2017) 2614–2620; doi:10.1021/acs.inorgchem.6b02746

data_4345211
_publ_section_title
;
 Why Porous Materials Have Selective Adsorptions: A Rational Aspect from
 Electrodynamics.
;
_journal_issue                   5
_journal_name_full               'Inorganic chemistry'
_journal_page_first              2614
_journal_page_last               2620
_journal_paper_doi               10.1021/acs.inorgchem.6b02746
_journal_volume                  56
_journal_year                    2017
_chemical_formula_sum            'C116 H64 Co2 N18 O17'
_chemical_formula_weight         2099.71
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
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_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                 103.206(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   32.614(8)
_cell_length_b                   18.976(4)
_cell_length_c                   17.570(4)
_cell_measurement_reflns_used    17450
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      1.6
_cell_volume                     10586(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_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  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44897
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.28
_exptl_absorpt_coefficient_mu    0.389
_exptl_absorpt_correction_T_max  0.9548
_exptl_absorpt_correction_T_min  0.9262
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4304
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         9358
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0807P)^2^+32.6900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1735
_refine_ls_wR_factor_ref         0.1777
_reflns_number_gt                8654
_reflns_number_total             9358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b02746_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/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 

 Adding full bibliography for 4345211.cif.
;
_cod_original_sg_symbol_H-M      'c 2/c'
_cod_database_code               4345211