An in situ self-assembled Cu4I4-MOF-based mixed matrix membrane: a highly sensitive and selective naked-eye sensor for gaseous HCl.
Zhao, Chao-Wei; Ma, Jian-Ping; Liu, Qi-Kui; Wang, Xue-Ru; Liu, Yi; Yang, Jing; Yang, Jia-Shi; Dong, Yu-Bin; Chemical communications (Cambridge, England) 52 (2016) 5238–5241; doi:10.1039/c6cc00189k

data_7118793
_publ_section_title
;
 An in situ self-assembled Cu4I4-MOF-based mixed matrix membrane: a highly
 sensitive and selective naked-eye sensor for gaseous HCl.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              5238
_journal_page_last               5241
_journal_paper_doi               10.1039/c6cc00189k
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C33 H26.5 Cu4 I4 N9 O3'
_chemical_formula_weight         1358.89
_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
;
2015-07-19 deposited with the CCDC.
2016-02-22 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.876(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.4538(5)
_cell_length_b                   32.5779(7)
_cell_length_c                   22.6155(6)
_cell_measurement_reflns_used    17979
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.9590
_cell_measurement_theta_min      3.6910
_cell_volume                     13914.6(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_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_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0793
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0787
_diffrn_reflns_av_sigmaI/netI    0.0924
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            51702
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         3.69
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 1.0000
_diffrn_standards_interval_time  2.0000
_diffrn_standards_number         54401
_exptl_absorpt_coefficient_mu    15.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24600
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5116
_exptl_crystal_size_max          0.2800
_exptl_crystal_size_mid          0.1900
_exptl_crystal_size_min          0.0800
_refine_diff_density_max         6.023
_refine_diff_density_min         -9.167
_refine_diff_density_rms         0.377
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     955
_refine_ls_number_reflns         24785
_refine_ls_number_restraints     528
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.1099
_refine_ls_R_factor_gt           0.0946
_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^)+(0.1897P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2549
_refine_ls_wR_factor_ref         0.2755
_reflns_number_gt                18363
_reflns_number_total             24785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6cc00189k2.cif
_cod_data_source_block           exp_1091
_cod_depositor_comments          'Adding full bibliography for 7118793.cif.'
_cod_original_formula_sum        'C33 H26.50 Cu4 I4 N9 O3'
_cod_database_code               7118793