Gas confinement in compartmentalized coordination polymers for highly selective sorption
Giménez-Marqués, Mónica; Calvo Galve, Néstor; Palomino, Miguel; Valencia, Susana; Rey, Fernando; Sastre, Germán; Vitórica-Yrezábal, Iñigo J.; Jiménez-Ruiz, Mónica; Rodríguez-Velamazán, J. Alberto; González, Miguel A.; Jordá, José L.; Coronado, Eugenio; Espallargas, Guillermo Mínguez; Chem. Sci. 8 (2017) 3109–; doi:10.1039/C6SC05122G

data_1545259
_publ_section_title
;
 Gas confinement in compartmentalized coordination polymers for highly
 selective sorption
;
_journal_issue                   4
_journal_name_full               'Chem. Sci.'
_journal_page_first              3109
_journal_paper_doi               10.1039/C6SC05122G
_journal_volume                  8
_journal_year                    2017
_chemical_formula_moiety         'C30 H30 Fe N24, 2(Cl O4), 0.78(C H4)'
_chemical_formula_structural     'Fe (C10 H10 N8)3, 2(ClO4) 0.78(CH4)'
_chemical_formula_sum            'C30.78 H33.12 Cl2 Fe N24 O8'
_chemical_formula_weight         994.04
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_audit_update_record
;
2016-04-12 deposited with the CCDC.
2017-02-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   10.5426(2)
_cell_length_b                   10.5426(2)
_cell_length_c                   23.6588(5)
_cell_measurement_temperature    298
_cell_volume                     2277.29(8)
_computing_data_reduction        'Topas (Coelho, 2003)'
_computing_publication_material
'enCifer (Cambridge Crystallographic Data Centre, 2004)'
_computing_structure_refinement  'Topas (Coelho, 2003)'
_computing_structure_solution    'Topas (Coelho, 2003)'
_diffrn_ambient_temperature      298
_diffrn_detector_type            '40 degrees Mythen'
_diffrn_measurement_device_type  'BEamline BL04, ALBA'
_diffrn_radiation_wavelength     0.799933
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            628
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.4497(1)
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1019.6
_exptl_crystal_preparation       'Magnetic properties'
_pd_block_diffractogram_id       ccp_1_CH4_6bar_fsum.xye
_pd_char_colour                  white
_pd_char_particle_morphology     'visual estimate, prisms'
_pd_instr_location               ' Diamond Light Source'
_pd_meas_2theta_range_inc        0.003
_pd_meas_2theta_range_max        40.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        6850
_pd_meas_scan_method             cont
_pd_prep_temperature             298
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
; 
A spherical harmonics-based preferred orientation correction 
was applied with Topas during the Rietveld refinement.
;
_pd_proc_ls_profile_function
;   
Fundamental parameters with axial divergence correction
;
_pd_proc_ls_prof_wR_expected     0.00899
_pd_spec_mounting                '1 mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              10
_pd_spec_size_equat              1
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.285
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    0
_refine_ls_number_parameters     55
_refine_ls_number_restraints     64
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            c6sc05122g3.cif
_cod_data_source_block           ccp1_CH4
_cod_depositor_comments
;
 Removed the underscore symbol ('_') from the value of the
 _space_group_name_Hall data item.
 
 Antanas Vaitkus,
 2019-03-01

The following automatic conversions were performed:

'_space_group_crystal_system' value 'Hexagonal' changed to
'hexagonal' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 1545255--1545262.cif.
;
_cod_original_cell_volume        2277.30(9)
_cod_database_code               1545259
_pd_proc_ls_prof_r_wp_factor     0.01073
_pd_proc_ls_prof_r_wp_dash_factor 0.14669