Unusual pore structure and sorption behaviour in a hexanodal zinc-organic framework material
Jinjie Qian; Feilong Jiang; Linjie Zhang; Kongzhao Su; Jie Pan; Qipeng Li; Daqiang Yuan; Maochun Hong; Chem.Commun. 50 (2014) 1678–; doi:10.1039/c3cc48556k

data_7111894
_publ_section_title
;
 Unusual pore structure and sorption behaviour in a hexanodal zinc-organic
 framework material
;
_journal_name_full               Chem.Commun.
_journal_page_first              1678
_journal_paper_doi               10.1039/c3cc48556k
_journal_volume                  50
_journal_year                    2014
_chemical_formula_sum            'C27 H9 O22 Zn5'
_chemical_formula_weight         1012.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   19.7757(2)
_cell_length_b                   44.7064(5)
_cell_length_c                   28.6303(3)
_cell_measurement_reflns_used    15478
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      74.6830
_cell_measurement_theta_min      3.3490
_cell_volume                     25312.1(5)
_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_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       52
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            26679
_diffrn_reflns_theta_full        65.00
_diffrn_reflns_theta_max         65.00
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    2.565
_exptl_absorpt_correction_T_max  0.9044
_exptl_absorpt_correction_T_min  0.7483
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.062
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7952
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         2.533
_refine_diff_density_min         -1.258
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     536
_refine_ls_number_reflns         10953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0850
_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^)+(0.1747P)^2^+267.2065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2496
_refine_ls_wR_factor_ref         0.2709
_reflns_number_gt                9262
_reflns_number_total             10953
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48556k.txt
_cod_data_source_block           FJI-3
_cod_original_sg_symbol_H-M      Ibam
_cod_database_code               7111894