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_4343342
_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         'C32 H24 O8.33 Zn1.5, C16 H12 O5.17 Zn1.33'
_chemical_formula_sum            'C48 H36 O13.5 Zn2.83'
_chemical_formula_weight         1013.98
_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     direct
_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                   29.923(2)
_cell_length_b                   29.923(2)
_cell_length_c                   37.639(3)
_cell_measurement_temperature    293(2)
_cell_volume                     29186(4)
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.1328
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22579
_diffrn_reflns_theta_full        67.05
_diffrn_reflns_theta_max         67.05
_diffrn_reflns_theta_min         4.14
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.620
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9306
_refine_diff_density_max         2.820
_refine_diff_density_min         -2.245
_refine_diff_density_rms         0.226
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     585
_refine_ls_number_reflns         11525
_refine_ls_number_restraints     360
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.2281
_refine_ls_R_factor_gt           0.1582
_refine_ls_shift/su_max          0.002
_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          0.3898
_refine_ls_wR_factor_ref         0.4408
_reflns_number_gt                4782
_reflns_number_total             11525
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00934_si_003.cif
_cod_data_source_block           zmh-1000-1-sr
_cod_depositor_comments
'Adding full bibliography for 4343342--4343343.cif.'
_cod_original_formula_sum        'C48 H36 O13.50 Zn2.83'
_cod_database_code               4343342
_olex2_submission_special_instructions 'No special instructions were received'