Bis{1-[<i>N</i>-(2-methoxyphenyl)iminomethyl]naphthalen-2(1<i>H</i>)-onato-κ^3^<i>O</i>,<i>N</i>,<i>O</i>'}zinc(II) ethanol solvate
Đilović, Ivica; Matković-Čalogović, Dubravka; Popović, Zora; Roje, Vibor; Acta Crystallographica Section C 61 (2005) m351–m352; doi:10.1107/S0108270105018044

data_2014955
_publ_section_title
;Bis{1-[<i>N</i>-(2-methoxyphenyl)iminomethyl]naphthalen-2(1<i>H</i>)-onato-\k^3^<i>O</i>,<i>N</i>,<i>O</i>'}zinc(II)
 ethanol solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m351
_journal_page_last               m352
_journal_paper_doi               10.1107/S0108270105018044
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn (C18 H14 N1 O2)2] , C2 H6 O'
_chemical_formula_moiety         'C36 H28 N2 O4 Zn , C2 H6 O'
_chemical_formula_sum            'C38 H34 N2 O5 Zn'
_chemical_formula_weight         664.06
_chemical_name_systematic
;
Bis{1-[N-(2-methoxyphenyl)iminomethyl]naphthalen-2(1H)-onato-
\k^3^O,N,O'}zinc(II) ethanol solvate
;
_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
_cell_angle_alpha                96.550(16)
_cell_angle_beta                 98.113(8)
_cell_angle_gamma                115.592(12)
_cell_formula_units_Z            2
_cell_length_a                   10.2078(15)
_cell_length_b                   10.9122(14)
_cell_length_c                   16.7214(10)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      10.2
_cell_volume                     1630.8(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1995)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Philips PW1100 upgraded by Stoe'
_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  0.0911
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9774
_diffrn_reflns_theta_full        29.98
_diffrn_reflns_theta_max         29.98
_diffrn_reflns_theta_min         2.26
_diffrn_standards_decay_%        4.1
_diffrn_standards_interval_time  120
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_correction_T_min  0.90
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'X-RED (Stoe & Cie, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.106
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.693
_refine_diff_density_min         -0.632
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         9462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0563
_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^)+(0.1019P)^2^+0.0196P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1651
_reflns_number_gt                5673
_reflns_number_total             9462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1245.cif
_cod_data_source_block           I
_cod_database_code               2014955
_cod_database_fobs_code          2014955