A porous metal-organic framework based on Zn6O2 clusters:: chemical stability, gas adsorption properties and solvatochromic behavior
Jiehu Cui; Yizhi Li; Zijian Guo; Hegen Zheng; Chem.Commun. 49 (2013) 555–; doi:10.1039/c2cc36713k

data_7108748
_publ_section_title
;
 A porous metal-organic framework based on Zn6O2 clusters:: chemical
 stability, gas adsorption properties and solvatochromic behavior
;
_journal_name_full               Chem.Commun.
_journal_page_first              555
_journal_paper_doi               10.1039/c2cc36713k
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C42 H30 O22 Zn5 '
_chemical_formula_sum            'C42 H30 O22 Zn5'
_chemical_formula_weight         1213.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.723(3)
_cell_angle_beta                 99.878(4)
_cell_angle_gamma                97.860(4)
_cell_formula_units_Z            1
_cell_length_a                   6.3108(13)
_cell_length_b                   12.639(3)
_cell_length_c                   15.631(3)
_cell_measurement_reflns_used    4257
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      0.983
_cell_volume                     1207.0(4)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SMART (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  '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  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6031
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.528
_exptl_absorpt_correction_T_max  0.588
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.982
_refine_diff_density_min         -0.818
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4182
_refine_ls_number_restraints     522
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0423
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0611P)^2^+2.9192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1220
_reflns_number_gt                3555
_reflns_number_total             4257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc36713k.txt
_cod_data_source_block           110512a
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C42 H30 O22 Zn5 '
_cod_database_code               7108748