The crystal structures of four azido-bridged Zn(ii) complexes based on open-chain diazine Schiff-base ligands
Yue, Yan-Feng; Gao, En-Qing; Fang, Chen-Jie; Zheng, Tao; Liang, Jue; Yan, Chun-Hua; CrystEngComm 10 (2008) 614–; doi:10.1039/b711831g

data_7201604
_publ_section_title
;
 The crystal structures of four azido-bridged Zn(ii) complexes based on
 open-chain diazine Schiff-base ligands
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              614
_journal_paper_doi               10.1039/b711831g
_journal_volume                  10
_journal_year                    2008
_chemical_formula_sum            'C68 H106 N102 O17 Zn17'
_chemical_formula_weight         3735.84
_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                101.383(2)
_cell_angle_beta                 99.6841(19)
_cell_angle_gamma                95.3548(17)
_cell_formula_units_Z            1
_cell_length_a                   13.5903(4)
_cell_length_b                   15.1186(6)
_cell_length_c                   18.8621(7)
_cell_measurement_reflns_used    90474
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.407
_cell_measurement_theta_min      3.395
_cell_volume                     3712.9(2)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.1041
_diffrn_reflns_av_sigmaI/netI    0.0971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46848
_diffrn_reflns_theta_full        23.37
_diffrn_reflns_theta_max         23.37
_diffrn_reflns_theta_min         3.42
_exptl_absorpt_coefficient_mu    2.775
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1874
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.874
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     964
_refine_ls_number_reflns         10643
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1666
_reflns_number_gt                6458
_reflns_number_total             10643
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711831g.txt
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7201604