Spontaneous resolution of novel Zn complexes in the formation of 3D metal-organic frameworks based on 2,2'-biimidazole ligand
Yu-Hui Tan; Ji-Si Wu; Chang-Shan Yang; Qiang-Ren Liu; Yun-Zhi Tang; Yong-Rui Zhong; Bao-Hui Ye; Inorganica Chimica Acta 399 (2013) 45–49; doi:10.1016/j.ica.2012.12.038

data_1516845
_publ_section_title
;
 Spontaneous resolution of novel Zn complexes in the formation of 3D
 metal-organic frameworks based on 2,2'-biimidazole ligand
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              45
_journal_page_last               49
_journal_paper_doi               10.1016/j.ica.2012.12.038
_journal_volume                  399
_journal_year                    2013
_chemical_formula_sum            'C15 H6 N7 O2 Zn2'
_chemical_formula_weight         447.01
_space_group_IT_number           214
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I 4bd 2c 3'
_symmetry_space_group_name_H-M   'I 41 3 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8352(2)
_cell_length_b                   14.8352(2)
_cell_length_c                   14.8352(2)
_cell_measurement_temperature    123(2)
_cell_volume                     3264.98(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0161
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6817
_diffrn_reflns_theta_full        28.07
_diffrn_reflns_theta_max         28.07
_diffrn_reflns_theta_min         1.94
_exptl_absorpt_coefficient_mu    2.964
_exptl_absorpt_correction_T_max  0.6647
_exptl_absorpt_correction_T_min  0.6647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1768
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         659
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0228
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0426P)^2^+2.7803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                620
_reflns_number_total             659
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-45-49-2.cif
_cod_data_source_block           1b
_cod_original_sg_symbol_H-M      I4(1)32
_cod_database_code               1516845