Hysteretic Gas and Vapor Sorption in Flexible Interpenetrated Lanthanide-Based Metal‒Organic Frameworks with Coordinated Molecular Gating via Reversible Single-Crystal-to-Single-Crystal Transformation for Enhanced Selectivity
Wang, Chao; Li, Liangjun; Bell, Jon G.; Lv, Xiaoxia; Tang, Sifu; Zhao, Xuebo; Thomas, K. Mark; Chemistry of Materials 27 (2015) 1502–; doi:10.1021/cm503533r

data_4002183
_publ_section_title
;
 Hysteretic Gas and Vapor Sorption in Flexible Interpenetrated
 Lanthanide-Based Metal--Organic Frameworks with Coordinated Molecular
 Gating via Reversible Single-Crystal-to-Single-Crystal Transformation for
 Enhanced Selectivity
;
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1502
_journal_paper_doi               10.1021/cm503533r
_journal_volume                  27
_journal_year                    2015
_chemical_formula_sum            'C36 H43 La N4 O10'
_chemical_formula_weight         830.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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                 115.591(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.985(7)
_cell_length_b                   8.9901(19)
_cell_length_c                   34.432(7)
_cell_measurement_temperature    293(2)
_cell_volume                     9209(3)
_computing_cell_refinement       'bruker smart'
_computing_data_collection       'bruker smart'
_computing_data_reduction        'bruker sanit'
_computing_molecular_graphics    'bruker shelxtl'
_computing_publication_material  'bruker shelxtl'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            25159
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.9086
_exptl_absorpt_correction_T_min  0.8286
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             3392
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.530
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8103
_refine_ls_number_restraints     682
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0554
_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^)+(0.0745P)^2^+8.1625P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1546
_reflns_number_gt                6184
_reflns_number_total             8103
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm503533r_si_002.cif
_cod_data_source_block           QI-La
_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.

Automatic conversion script
Id: cif_fix_values 3086 2015-02-26 13:12:21Z robertas 

 Adding full bibliography for 4002183--4002186.cif.
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4002183