A flexible 1,8-naphthyridyl derivative and its Zn(II) complexes: synthesis, structures, spectroscopic properties and recognition of Cd(II)
Zhang, Hui-Miao; Fu, Wen-Fu; Gan, Xin; Xu, Yan-Qing; Wang, Jun; Xu, Quan-Qing; Chi, Shao-Ming; Dalton Transactions  (2008) 6817–6824; doi:10.1039/b809701a

data_7004645
_publ_section_title
;
 A flexible 1,8-naphthyridyl derivative and its Zn(II) complexes:
 synthesis, structures, spectroscopic properties and recognition of
 Cd(II)
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              6817
_journal_page_last               6824
_journal_paper_doi               10.1039/b809701a
_journal_year                    2008
_chemical_formula_moiety         'C50 H52 N12 O14 Zn4, C H2 Cl2'
_chemical_formula_sum            'C51 H54 Cl2 N12 O14 Zn4'
_chemical_formula_weight         1391.52
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.311(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.411(2)
_cell_length_b                   8.6379(8)
_cell_length_c                   19.976(2)
_cell_measurement_reflns_used    3097
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.25
_cell_measurement_theta_min      2.595
_cell_volume                     2998.1(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0645
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            14847
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.30
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.105
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0622P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1342
_reflns_number_gt                2786
_reflns_number_total             5293
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b809701a.txt
_cod_data_source_block           2
_cod_original_sg_symbol_Hall     -P2yn
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7004645