Solvent and temperature influence structural variation from nonporous 2D →3D parallel polycatenation to 3D microporous metal‒organic framework
Yang, Ming; Jiang, Feilong; Chen, Qihui; Zhou, Youfu; Feng, Rui; Xiong, Kecai; Hong, Maochun; CrystEngComm 13 (2011) 3971–; doi:10.1039/c1ce05263b

data_7206025
_publ_section_title
;
 Solvent and temperature influence structural variation from nonporous
 2D \\rightarrow 3D parallel polycatenation to 3D microporous
 metal--organic framework
;
_journal_issue                   12
_journal_name_full               CrystEngComm
_journal_page_first              3971
_journal_paper_doi               10.1039/c1ce05263b
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C9 H5.5 N1.5 O2 Zn0.5'
_chemical_formula_weight         199.33
_chemical_name_systematic
;
?
;
_space_group_IT_number           10
_symmetry_space_group_name_Hall  '-P 2y'
_symmetry_space_group_name_H-M   'P 1 2/m 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                 101.955(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.070(8)
_cell_length_b                   11.383(8)
_cell_length_c                   13.936(10)
_cell_measurement_temperature    293(2)
_cell_volume                     1563(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0566
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13490
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.8561
_exptl_absorpt_correction_T_min  0.8561
_exptl_crystal_density_diffrn    0.847
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         3737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0735
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1826P)^2^+0.8997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2487
_refine_ls_wR_factor_ref         0.2717
_reflns_number_gt                3114
_reflns_number_total             3737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05263b.txt
_cod_data_source_block           3
_cod_original_formula_sum        'C9 H5.50 N1.50 O2 Zn0.50'
_cod_database_code               7206025