Unprecedented metal-ion metathesis in a metal‒carboxylate chain-based metal‒organic framework
Niu, Yan-Fei; Zhao, Wen; Han, Jie; GeTian,; Zhao, Xiao-Li; CrystEngComm 16 (2014) 2344–; doi:10.1039/c3ce42214c

data_7213826
_publ_section_title
;
 Unprecedented metal-ion metathesis in a metal--carboxylate chain-based
 metal--organic framework
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              2344
_journal_paper_doi               10.1039/c3ce42214c
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22 H21 N3 O9 Zn1.5'
_chemical_formula_weight         569.47
_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                71.071(5)
_cell_angle_beta                 87.931(6)
_cell_angle_gamma                67.631(6)
_cell_formula_units_Z            2
_cell_length_a                   8.4358(18)
_cell_length_b                   10.074(2)
_cell_length_c                   15.079(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1115.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3850
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_T_max  0.6682
_exptl_absorpt_correction_T_min  0.5108
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             582
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.554
_refine_diff_density_min         -0.604
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         3862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0445
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0687P)^2^+1.5846P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                3598
_reflns_number_total             3862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42214c.txt
_cod_data_source_block           z
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C22 H21 N3 O9 Zn1.50'
_cod_database_code               7213826