Bis(2,2'-bipyridine-κ^2^<i>N</i>,<i>N</i>')(3-methylbenzoato-κ^2^<i>O</i>,<i>O</i>')zinc 3-methylbenzoate–3-methylbenzoic acid–water (1/1/2)
Ye, Qiu-qi; Qi, Jin-li; Lin, Jian-li; Acta Crystallographica Section E 68 (2012) m1156–m1157; doi:10.1107/S1600536812034216

data_2236484
_publ_section_title
;
 Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(3-methylbenzoato-\k^2^<i>O</i>,<i>O</i>')zinc
 3-methylbenzoate--3-methylbenzoic acid--water (1/1/2)
;
_journal_coeditor_code           MW2076
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1156
_journal_page_last               m1157
_journal_paper_doi               10.1107/S1600536812034216
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac
'[Zn (C8 H7 O2) (C10 H8 N2)2] (C8 H7 O2), C8 H8 O2, 2H2 O'
_chemical_formula_moiety
'C28 H23 N4 O2 Zn +, C8 H7 O2 -, C8 H8 O2, 2(H2 O)'
_chemical_formula_sum            'C44 H42 N4 O8 Zn'
_chemical_formula_weight         820.21
_chemical_name_systematic
;
Bis(2,2'-bipyridine-\k^2^<i>N</i>,<i>N</i>')(3-methylbenzoato-
\k^2^<i>O</i>,<i>O</i>')zinc 3-methylbenzoate--3-methylbenzoic acid--water
(1/1/2)
;
_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                96.87(3)
_cell_angle_beta                 115.47(3)
_cell_angle_gamma                110.96(3)
_cell_formula_units_Z            2
_cell_length_a                   12.690(3)
_cell_length_b                   13.632(3)
_cell_length_c                   14.493(3)
_cell_measurement_reflns_used    19803
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.04
_cell_volume                     1999.4(13)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scans'
_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  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19803
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.673
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.320
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.864
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         9077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0858
_refine_ls_R_factor_gt           0.0412
_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^)+(0.0452P)^2^+1.4221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.1468
_reflns_number_gt                5744
_reflns_number_total             9165
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            mw2076.cif
_cod_data_source_block           I
_cod_database_code               2236484
_cod_database_fobs_code          2236484