Tetraaquabis(4,4'-bipyridine)zinc(II) bis(<i>trans</i>-4-hydroxycinnamate)
Chen, Ling; Acta Crystallographica Section E 65 (2009) m807–; doi:10.1107/S1600536809023204

data_2222210
_publ_section_title
;
 Tetraaquabis(4,4'-bipyridine)zinc(II)
 bis(<i>trans</i>-4-hydroxycinnamate)
;
_journal_coeditor_code           AT2810
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m807
_journal_paper_doi               10.1107/S1600536809023204
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C10 H8 N2)2 (H2 O)4] (C9 H7 O3)2'
_chemical_formula_moiety         'C20 H24 N4 O4 Zn 2+, 2(C9 H7 O3 -)'
_chemical_formula_sum            'C38 H38 N4 O10 Zn'
_chemical_formula_weight         776.09
_chemical_name_systematic
;
Tetraaquabis(4,4'-bipyridine)zinc(II) bis(<i>trans</i>-4-hydroxycinnamate)
;
_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                86.972(3)
_cell_angle_beta                 83.872(3)
_cell_angle_gamma                81.937(3)
_cell_formula_units_Z            1
_cell_length_a                   7.0884(4)
_cell_length_b                   7.3966(4)
_cell_length_c                   17.2518(10)
_cell_measurement_reflns_used    7604
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      2.38
_cell_volume                     889.80(9)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0207
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12766
_diffrn_reflns_theta_full        27.62
_diffrn_reflns_theta_max         27.62
_diffrn_reflns_theta_min         2.38
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.756
_exptl_absorpt_correction_T_max  .93
_exptl_absorpt_correction_T_min  .84
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .19
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.325
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4058
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0476P)^2^+0.2285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0797
_reflns_number_gt                3831
_reflns_number_total             4058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2810.cif
_cod_data_source_block           I
_cod_database_code               2222210
_cod_database_fobs_code          2222210