(5,5'-Dimethyl-2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(1-naphthylacetato-κ<i>O</i>)(1-naphthylacetato-κ^2^<i>O</i>,<i>O</i>')zinc hemihydrate
Ji, Li-Li; Liu, Jian-She; Song, Wen-Dong; Acta Crystallographica Section E 67 (2011) m606–; doi:10.1107/S1600536811013353

data_2230213
_publ_section_title
;
 (5,5'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(1-naphthylacetato-\k<i>O</i>)(1-naphthylacetato-\k^2^<i>O</i>,<i>O</i>')zinc
 hemihydrate
;
_journal_coeditor_code           ZS2105
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m606
_journal_paper_doi               10.1107/S1600536811013353
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C12 H9 O2)2 (C12 H12 N2)], 0.5H2 O'
_chemical_formula_moiety         'C36 H30 N2 O4 Zn, 0.5(H2 O)'
_chemical_formula_sum            'C36 H31 N2 O4.5 Zn'
_chemical_formula_weight         629.00
_chemical_name_systematic
;
(5,5'-Dimethyl-2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(1-naphthylacetato-
\k<i>O</i>)(1-naphthylacetato-\k^2^<i>O</i>,<i>O</i>')zinc hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.865(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.212(7)
_cell_length_b                   8.2668(17)
_cell_length_c                   25.314(5)
_cell_measurement_reflns_used    5837
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.90
_cell_measurement_theta_min      2.82
_cell_volume                     5959(2)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            21468
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         2.57
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2616
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         5325
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+11.1760P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1063
_reflns_number_gt                3566
_reflns_number_total             5325
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zs2105.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2230213
_cod_database_fobs_code          2230213