Metal‒organic frameworks based on transition-metal carboxylate clusters as secondary building units: synthesis, structures and properties
Zhao, Li-Min; Zhang, Zhen-Jie; Zhang, Shi-Yuan; Cui, Ping; Shi, Wei; Zhao, Bin; Cheng, Peng; Liao, Dai-Zheng; Yan, Shi-Ping; CrystEngComm 13 (2011) 907–; doi:10.1039/c0ce00315h

data_7205272
_publ_section_title
;
 Metal--organic frameworks based on transition-metal carboxylate
 clusters as secondary building units: synthesis, structures and
 properties
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              907
_journal_paper_doi               10.1039/c0ce00315h
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C28 H19 Cd11 N8 O1.5 S8.25 Zn'
_chemical_formula_weight         2057.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_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                 131.238(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.4744(13)
_cell_length_b                   9.8931(8)
_cell_length_c                   25.4804(14)
_cell_measurement_temperature    293(2)
_cell_volume                     3312.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0419
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17938
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    8.184
_exptl_crystal_density_diffrn    4.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3780
_refine_diff_density_max         5.084
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.227
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.657
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         5834
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.677
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.174
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0731P)^2^+20.8424P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2532
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                4809
_reflns_number_total             5834
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00315H.TXT
_cod_data_source_block           c090530q
_cod_original_formula_sum        'C28 H19 Cd11 N8 O1.50 S8.25 Zn'
_cod_database_code               7205272