Bis(μ-naphthalene-1,8-dicarboxylato)bis[aqua(2,2'-bipyridine)zinc(II)] tetrahydrate
Feng, Xia; Wen, Yi-Hang; Acta Crystallographica Section E 64 (2008) m1559–m1560; doi:10.1107/S160053680803643X

data_2220045
_publ_section_title
;
 Bis(\m-naphthalene-1,8-dicarboxylato)bis[aqua(2,2'-bipyridine)zinc(II)]
 tetrahydrate
;
_journal_coeditor_code           AT2661
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1559
_journal_page_last               m1560
_journal_paper_doi               10.1107/S160053680803643X
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac
'[Zn2 (C12 H6 O4 )2 (C10 H8 N2 )2 (H2 O)2] , 4H2 O'
_chemical_formula_moiety         'C44 H32 N4 O10 Zn2, 4(H2 O)'
_chemical_formula_sum            'C44 H40 N4 O14 Zn2'
_chemical_formula_weight         979.54
_chemical_name_systematic
;
Bis(\m-naphthalene-1,8-dicarboxylato)bis[aqua(2,2'-bipyridine)zinc(II)]
tetrahydrate
;
_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                83.863(7)
_cell_angle_beta                 80.254(7)
_cell_angle_gamma                72.197(6)
_cell_formula_units_Z            2
_cell_length_a                   10.5774(12)
_cell_length_b                   11.3074(13)
_cell_length_c                   18.486(2)
_cell_measurement_reflns_used    7692
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.89
_cell_volume                     2071.1(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       \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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0424
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            34410
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.72
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          .27
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .10
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.612
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         9464
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0603P)^2^+0.2947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                6948
_reflns_number_total             9464
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2661.cif
_cod_data_source_block           I
_cod_original_cell_volume        2071.2(4)
_cod_database_code               2220045
_cod_database_fobs_code          2220045