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_7205271
_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            'C23 H19 N6 O10 S Zn2.5'
_chemical_formula_weight         734.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_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                83.183(7)
_cell_angle_beta                 69.590(7)
_cell_angle_gamma                65.174(8)
_cell_formula_units_Z            2
_cell_length_a                   10.7882(13)
_cell_length_b                   12.3072(12)
_cell_length_c                   14.2893(14)
_cell_measurement_temperature    293(2)
_cell_volume                     1612.9(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0547
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10272
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.972
_exptl_absorpt_correction_T_max  0.6938
_exptl_absorpt_correction_T_min  0.6938
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             740
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.001
_refine_diff_density_min         -3.036
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         5643
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0789
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1309P)^2^+7.9060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2159
_refine_ls_wR_factor_ref         0.2274
_reflns_number_gt                4426
_reflns_number_total             5643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00315H.TXT
_cod_data_source_block           c090322g
_cod_original_formula_sum        'C23 H19 N6 O10 S Zn2.50'
_cod_database_code               7205271