Bi-porous metal‒organic framework with hydrophilic and hydrophobic channels: selective gas sorption and reversible iodine uptake studies
Chaudhari, Abhijeet K.; Mukherjee, Soumya; Nagarkar, Sanjog S.; Joarder, Biplab; Ghosh, Sujit K.; CrystEngComm 15 (2013) 9465–; doi:10.1039/c3ce40795k

data_7210846
_publ_section_title
;
 Bi-porous metal--organic framework with hydrophilic and hydrophobic
 channels: selective gas sorption and reversible iodine uptake studies
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9465
_journal_paper_doi               10.1039/c3ce40795k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C58 H78 Cd3 N4 O18'
_chemical_formula_sum            'C58 H78 Cd3 N4 O18'
_chemical_formula_weight         1456.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.715(2)
_cell_angle_beta                 83.058(2)
_cell_angle_gamma                87.776(2)
_cell_formula_units_Z            2
_cell_length_a                   9.8523(7)
_cell_length_b                   19.5244(15)
_cell_length_c                   19.6699(15)
_cell_measurement_temperature    200(2)
_cell_volume                     3753.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13119
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.8995
_exptl_absorpt_correction_T_min  0.8545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'multi-scan absorption'
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_platon_squeeze_details
;
The SQUEEZE routine of the program PLATON was used

in order to eliminate the contribution of disordered solvents molecules,

thereby a final model based only on the ordered part of the crystal structure

was obtained.

The SQUEEZE routine suggested that

a total potential solvent area volume of 1025.8Ang^3^[27.3% of cell volume],

and a void electron population of 274 per cell.

Refinement after the SQUEEZE routine gave significantly improved R values.

[R values before SQUEEZE]

R1 = 0.1170, wR2 = 0.3264 for >2sigma(I) data

R1 = 0.1865, wR2 = 0.3671, GooF = S = 1.077 for all data

( 22543 data and 42 restraint / 671 parameters)

;
_refine_diff_density_max         5.116
_refine_diff_density_min         -1.478
_refine_diff_density_rms         0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.221
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         13119
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      1.235
_refine_ls_R_factor_all          0.1223
_refine_ls_R_factor_gt           0.0993
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1928P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2920
_refine_ls_wR_factor_ref         0.3074
_reflns_number_gt                9372
_reflns_number_total             13119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40795k.txt
_cod_data_source_block           Compound1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210846