Influence of nitrogen-containing chelating ligands on the structures of zinc(II) 4,4'-ethylenedibenzoates
Wang, Xiu-Yan; Wang, Jia-Jun; Ng, Seik Weng; Acta Crystallographica Section C 64 (2008) m401–m404; doi:10.1107/S0108270108038328

data_2016874
_publ_section_title
;
 Influence of nitrogen-containing chelating ligands on the structures
 of zinc(II) 4,4'-ethylenedibenzoates
;
_journal_coeditor_code           SK3269
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m401
_journal_page_last               m404
_journal_paper_doi               10.1107/S0108270108038328
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn (C16 H10 O4) (C14 H8 N4) (H2 O)], 0.5C3 H7 N O'
_chemical_formula_moiety         'C30 H20 N4 O5 Zn, 0.5(C3 H7 N O)'
_chemical_formula_sum            'C31.5 H23.5 N4.5 O5.5 Zn'
_chemical_formula_weight         618.42
_chemical_name_systematic
;
catena-poly[[[aqua(pyrazino[2,3-<i>f</i>][1,10]phenanthroline)zinc(II)]-\m-
4,4'-ethylenedicarboxylato] N,N-dimethylformamide hemisolvate]
;
_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                84.345(2)
_cell_angle_beta                 69.421(2)
_cell_angle_gamma                83.9820(10)
_cell_formula_units_Z            2
_cell_length_a                   11.2278(11)
_cell_length_b                   11.3944(11)
_cell_length_c                   11.8165(11)
_cell_measurement_reflns_used    5517
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.07
_cell_measurement_theta_min      1.08
_cell_volume                     1404.4(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX diffractometer'
_diffrn_measurement_method       '\f and \w 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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7901
_diffrn_reflns_theta_full        26.07
_diffrn_reflns_theta_max         26.07
_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.926
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.333
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         5517
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0622P)^2^+0.0289P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1194
_reflns_number_gt                4209
_reflns_number_total             5517
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3269.cif
_cod_data_source_block           II
_cod_database_code               2016874
_cod_database_fobs_code          2016874