Bis(1-naphthylacetato-κ^2^<i>O</i>,<i>O</i>)(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>)zinc(II)
Liu, Y.-F; Xia, H.-T; Yang, S.-P; Wang, D.-Q; Acta Crystallographica Section E 62 (2006) m2753–m2755; doi:10.1107/S1600536806039249

data_2210489
_publ_section_title
Bis(1-naphthylacetato-\k^2^<i>O</i>,<i>O</i>)(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>)zinc(II)
_journal_coeditor_code           AT2124
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2753
_journal_page_last               m2755
_journal_paper_doi               10.1107/S1600536806039249
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C12 H9 O2)2 (C12 H8 N2)]'
_chemical_formula_moiety         'C36 H26 N2 O4 Zn'
_chemical_formula_sum            'C36 H26 N2 O4 Zn'
_chemical_formula_weight         615.96
_chemical_name_systematic
;
Bis(1-naphthylacetato-\k^2^O,O)(1,10-phenanthroline-\k^2^N,N)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                89.403(8)
_cell_angle_beta                 77.192(7)
_cell_angle_gamma                86.657(9)
_cell_formula_units_Z            4
_cell_length_a                   12.964(6)
_cell_length_b                   13.055(6)
_cell_length_c                   17.128(8)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.188
_cell_measurement_theta_min      2.228
_cell_volume                     2822(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART CCD 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.1108
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14796
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.22
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.916
_exptl_absorpt_correction_T_max  0.7708
_exptl_absorpt_correction_T_min  0.7223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.532
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     763
_refine_ls_number_reflns         9785
_refine_ls_number_restraints     1988
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1545
_refine_ls_R_factor_gt           0.0822
_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^)+(0.1469P)^2^+0.4533P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2116
_refine_ls_wR_factor_ref         0.2759
_reflns_number_gt                4949
_reflns_number_total             9785
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2124.cif
_cod_data_source_block           I
_cod_database_code               2210489
_cod_database_fobs_code          2210489