Reversible adsorption and separation of chlorocarbons and BTEX based on Cu(ii)-metal organic framework
Yang, Fan; Liu, Qi-Kui; Ma, Jian-Ping; Li, Yan-An; Wang, Ke-Xin; Dong, Yu-Bin; CrystEngComm 17 (2015) 4102–; doi:10.1039/C5CE00547G

data_7220376
_publ_section_title
;
 Reversible adsorption and separation of chlorocarbons and BTEX based on
 Cu(ii)-metal organic framework
;
_journal_issue                   22
_journal_name_full               CrystEngComm
_journal_page_first              4102
_journal_paper_doi               10.1039/C5CE00547G
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C42.75 H46.5 Cl3.5 Cu N16 O7.5'
_chemical_formula_weight         1092.07
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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
;
2015-03-17 deposited with the CCDC.
2015-04-23 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 106.983(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.527(11)
_cell_length_b                   20.962(14)
_cell_length_c                   16.969(12)
_cell_measurement_reflns_used    7210
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.498
_cell_measurement_theta_min      2.463
_cell_volume                     5622(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0794
_diffrn_reflns_av_sigmaI/netI    0.0777
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27725
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  0.8517
_exptl_absorpt_correction_T_min  0.7869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2254
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.366
_refine_diff_density_min         -0.621
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     743
_refine_ls_number_reflns         9945
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.1348
_refine_ls_R_factor_gt           0.0932
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2646
_refine_ls_wR_factor_ref         0.3020
_reflns_number_gt                6274
_reflns_number_total             9945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce00547g2.cif
_cod_data_source_block           1
_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 7220376.cif.
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C42.75 H46.50 Cl3.50 Cu N16 O7.50'
_cod_database_code               7220376