Tuning the Dimensionality of Interpenetration in a Pair of Framework-Catenation Isomers To Achieve Selective Adsorption of CO2 and Fluorescent Sensing of Metal Ions.
Wang, Rongming; Zhang, Minghui; Liu, Xiaobin; Zhang, Liangliang; Kang, Zixi; Wang, Wen; Wang, Xiaoqing; Dai, Fangna; Sun, Daofeng; Inorganic chemistry 54 (2015) 6084–6086; doi:10.1021/acs.inorgchem.5b00934

data_4343343
_publ_section_title
;
 Tuning the Dimensionality of Interpenetration in a Pair of
 Framework-Catenation Isomers To Achieve Selective Adsorption of CO2 and
 Fluorescent Sensing of Metal Ions.
;
_journal_issue                   13
_journal_name_full               'Inorganic chemistry'
_journal_page_first              6084
_journal_page_last               6086
_journal_paper_doi               10.1021/acs.inorgchem.5b00934
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C15.89 H12.89 O4.17 Zn1.33'
_chemical_formula_sum            'C15.89 H12.89 O4.17 Zn1.33'
_chemical_formula_weight         357.64
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-31
_audit_creation_method
;
  Olex2 1.2-ac2
  (compiled 2012.03.06 svn.r2239, GUI svn.r4109)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   29.706(2)
_cell_length_b                   29.706(2)
_cell_length_c                   7.8313(9)
_cell_measurement_reflns_used    694
_cell_measurement_temperature    290.25(10)
_cell_measurement_theta_max      66.3540
_cell_measurement_theta_min      5.1570
_cell_volume                     5984.8(9)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_diffrn_ambient_temperature      290.25(10)
_diffrn_detector_area_resol_mean 16.0450
_diffrn_measured_fraction_theta_full 0.8728
_diffrn_measured_fraction_theta_max 0.8027
_diffrn_measurement_details
;
  1 omega   16.00   57.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 41

  2 omega  -20.00   13.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000   90.0000 33

  3 omega   24.00   97.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000   90.0000 73

  4 omega  -12.00   76.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -57.0000   90.0000 88

  5 omega  100.00  177.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -120.0000 77

  6 omega   42.00   72.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -30.0000 30

  7 omega   37.00  130.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  -30.0000 93

  8 omega   39.00   64.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000    0.0000 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0486342000
_diffrn_orient_matrix_UB_12      -0.0409978000
_diffrn_orient_matrix_UB_13      -0.0956773000
_diffrn_orient_matrix_UB_21      -0.0245180000
_diffrn_orient_matrix_UB_22      -0.0266700000
_diffrn_orient_matrix_UB_23      0.1710737000
_diffrn_orient_matrix_UB_31      -0.0248362000
_diffrn_orient_matrix_UB_32      0.0345170000
_diffrn_orient_matrix_UB_33      0.0184078000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.1841
_diffrn_reflns_av_unetI/netI     0.2143
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            3205
_diffrn_reflns_theta_full        67.08
_diffrn_reflns_theta_max         67.08
_diffrn_reflns_theta_min         5.16
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.335
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.00050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour
;
;
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
;
_exptl_crystal_F_000             3268
_refine_diff_density_max         4.168
_refine_diff_density_min         -2.460
_refine_diff_density_rms         0.545
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.516
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2078
_refine_ls_number_restraints     420
_refine_ls_restrained_S_all      2.279
_refine_ls_R_factor_all          0.4589
_refine_ls_R_factor_gt           0.3730
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.7077
_refine_ls_wR_factor_ref         0.7553
_reflns_number_gt                891
_reflns_number_total             2078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00934_si_002.cif
_cod_data_source_block           lxb-5
_cod_depositor_comments
'Adding full bibliography for 4343342--4343343.cif.'
_cod_original_cell_volume        5984.9(10)
_cod_database_code               4343343
_chemical_oxdiff_formula         'C H O N Cd'
_reflns_odcompleteness_completeness 87.28
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_submission_special_instructions 'No special instructions were received'