Bis[μ-2-(2-naphthoxy)acetato]bis{aqua[2-(2-naphthoxy)acetato]zinc(II)}
Chen, Fang-Jun; Xu, Hai; Xu, Hui; Huang, Ke-Long; Acta Crystallographica Section E 65 (2009) m540–; doi:10.1107/S1600536809013750

data_2221859
_publ_section_title
;
 Bis[\m-2-(2-naphthoxy)acetato]bis{aqua[2-(2-naphthoxy)acetato]zinc(II)}
;
_journal_coeditor_code           XU2494
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m540
_journal_paper_doi               10.1107/S1600536809013750
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn2 (C12 H9 O3)4 (H2 O)2]'
_chemical_formula_moiety         'C48 H40 O14 Zn2'
_chemical_formula_sum            'C48 H40 O14 Zn2'
_chemical_formula_weight         971.54
_chemical_name_systematic
;
Bis[\m-2-(2-naphthoxy)acetato]bis{aqua[2-(2-naphthoxy)acetato]zinc(II)}
;
_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           SHELXL97
_cell_angle_alpha                86.055(6)
_cell_angle_beta                 89.351(6)
_cell_angle_gamma                89.277(6)
_cell_formula_units_Z            1
_cell_length_a                   5.3241(5)
_cell_length_b                   9.2189(10)
_cell_length_c                   20.722(2)
_cell_measurement_reflns_used    6935
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.70
_cell_measurement_theta_min      1.97
_cell_volume                     1014.54(18)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17599
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_diffrn_reflns_theta_min         1.97
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4580
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_gt           0.0259
_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^)+(0.0351P)^2^+0.239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0683
_reflns_number_gt                4038
_reflns_number_total             4580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2494.cif
_cod_data_source_block           I
_cod_database_code               2221859
_cod_database_fobs_code          2221859