Separation/purification of ethylene from an acetylene/ethylene mixture in a pillared-layer porous metal-organic framework.
Hazra, Arpan; Jana, Saibal; Bonakala, Satyanarayana; Balasubramanian, Sundaram; Maji, Tapas Kumar; Chemical communications (Cambridge, England) 53 (2017) 4907–4910; doi:10.1039/c7cc00726d

data_7119707
_publ_section_title
;
 Separation/purification of ethylene from an acetylene/ethylene mixture in
 a pillared-layer porous metal-organic framework.
;
_journal_issue                   36
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4907
_journal_page_last               4910
_journal_paper_doi               10.1039/c7cc00726d
_journal_volume                  53
_journal_year                    2017
_chemical_formula_moiety         {[Mn3(bipy)3(H2O)2][Mn(CN)6]2.2(bipy).2H2O}n
_chemical_formula_sum            'C62 H48 Mn5 N22 O4'
_chemical_formula_weight         1439.92
_chemical_name_systematic        compound1b
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Light-sensitive,Photo-sensitive'
_space_group_crystal_system      orthorhombic
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_space_group_name_Hall  '-P 2 2ab'
_symmetry_space_group_name_H-M   'P b a m'
_atom_sites_solution_hydrogens   NOREF
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-01-25 deposited with the CCDC.
2017-02-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_computing_cell_refinement       'Bruker SAINT'
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_computing_data_reduction        'Bruker SAINT A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2014)'
_diffrn_ambient_temperature      408(2)
_diffrn_measured_fraction_theta_full 0.979
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1094
_diffrn_reflns_av_unetI/netI     0.2450
_diffrn_reflns_Laue_measured_fraction_full 0.979
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.150
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_refine_ls_extinction_coef       0.053(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
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_refine_ls_R_factor_all          0.1379
_refine_ls_R_factor_gt           0.1098
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1230P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2647
_refine_ls_wR_factor_ref         0.2883
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1400
_reflns_number_total             3018
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc00726d2.cif
_cod_data_source_block           compound1b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7119706--7119707.cif.
;
_cod_original_cell_volume        3309.3(16)
_cod_database_code               7119707
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.866
_shelx_estimated_absorpt_t_max   0.907
_shelx_res_checksum              21270