Reversible adsorption and separation of volatile aromatics based on a porous Cd(ii) MOF
Wang, Lei; Liu, Qi-Kui; Chu, Xin; Pan, Hong; Zhu, Neng-Xiu; Ma, Jian-Ping; Ren, Jian-Cheng; Dong, Yu-Bin; CrystEngComm 17 (2015) 8657–; doi:10.1039/C5CE01912E

data_7222897
_publ_section_title
;
 Reversible adsorption and separation of volatile aromatics based on a
 porous Cd(ii) MOF
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              8657
_journal_paper_doi               10.1039/C5CE01912E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C78 H74 Cd N4 O10 S2'
_chemical_formula_weight         1403.93
_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
_audit_update_record
;
2015-08-03 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 108.003(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.7379(11)
_cell_length_b                   13.4646(4)
_cell_length_c                   18.2108(8)
_cell_measurement_reflns_used    6012
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.8450
_cell_measurement_theta_min      3.4490
_cell_volume                     6701.6(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      100.01(10)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0376
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12201
_diffrn_reflns_theta_full        66.49
_diffrn_reflns_theta_max         66.49
_diffrn_reflns_theta_min         4.17
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  0.3252
_exptl_absorpt_correction_T_min  0.2980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.821
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         5887
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0604
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0846P)^2^+34.7820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                5104
_reflns_number_total             5887
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01912e2.cif
_cod_data_source_block           exp_1144
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7222893--7222897.cif.
;
_cod_original_cell_volume        6701.6(4)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7222897