Self-assembly of metal‒organic frameworks based on N-donor ligand and flexible tricarboxylic acids with different angular characters
Chen, Lei; Zhang, Li; Li, Shun-Li; Qiu, Yong-Qing; Shao, Kui-Zhan; Wang, Xin-Long; Su, Zhong-Min; CrystEngComm 15 (2013) 8214–; doi:10.1039/c3ce40910d

data_7210565
_publ_section_title
;
 Self-assembly of metal--organic frameworks based on N-donor ligand and
 flexible tricarboxylic acids with different angular characters
;
_journal_issue                   40
_journal_name_full               CrystEngComm
_journal_page_first              8214
_journal_paper_doi               10.1039/c3ce40910d
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C28 H20 N4 O8 Zn2'
_chemical_formula_weight         671.22
_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                78.260(6)
_cell_angle_beta                 83.303(6)
_cell_angle_gamma                67.218(6)
_cell_formula_units_Z            2
_cell_length_a                   10.068(4)
_cell_length_b                   10.373(4)
_cell_length_c                   14.022(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1320.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0716
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6703
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    1.877
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             680
_refine_diff_density_max         1.015
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4601
_refine_ls_number_restraints     247
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0671
_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^)+(0.1365P)^2^+0.3951P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1746
_refine_ls_wR_factor_ref         0.2118
_reflns_number_gt                3105
_reflns_number_total             4601
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40910d.txt
_cod_data_source_block           mm
_cod_database_code               7210565