(Acetato-κ<i>O</i>)(acetato-κ^2^<i>O</i>,<i>O</i>')[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)quinoline-κ<i>N</i>]zinc(II)
Najib, Muhd. Hidayat bin; Tan, Ai Ling; Young, David J.; Ng, Seik Weng; Tiekink, Edward R. T.; Acta Crystallographica Section E 68 (2012) m897–m898; doi:10.1107/S1600536812025664

data_2235469
_publ_section_title
;
 (Acetato-\k<i>O</i>)(acetato-\k^2^<i>O</i>,<i>O</i>')[2-(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)quinoline-\k<i>N</i>]zinc(II)
;
_journal_coeditor_code           HB6839
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m897
_journal_page_last               m898
_journal_paper_doi               10.1107/S1600536812025664
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C2 H3 O2)2 (C14 H13 N3)]'
_chemical_formula_moiety         'C18 H19 N3 O4 Zn'
_chemical_formula_sum            'C18 H19 N3 O4 Zn'
_chemical_formula_weight         406.73
_chemical_name_systematic
;
(Acetato-\k<i>O</i>)(acetato-\k^2^<i>O</i>,<i>O</i>')[2-(3,5-dimethyl-\
1<i>H</i>-pyrazol-1-yl-\k<i>N</i>^2^)quinoline-\k<i>N</i>]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           SHELXL-97
_cell_angle_alpha                69.437(4)
_cell_angle_beta                 81.546(3)
_cell_angle_gamma                72.736(4)
_cell_formula_units_Z            2
_cell_length_a                   7.6586(4)
_cell_length_b                   10.7334(6)
_cell_length_c                   11.5772(4)
_cell_measurement_reflns_used    3775
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.32
_cell_measurement_theta_min      4.56
_cell_volume                     849.93(8)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type
'Agilent  SuperNova Dual diffractometer with Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0278
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6205
_diffrn_reflns_theta_full        76.52
_diffrn_reflns_theta_max         76.52
_diffrn_reflns_theta_min         4.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.272
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61698
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2012)'
_exptl_crystal_colour            light-brown
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.447
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3498
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0295
_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^)+(0.0448P)^2^+0.5376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0812
_reflns_number_gt                3322
_reflns_number_total             3498
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6839.cif
_cod_data_source_block           I
_cod_original_cell_volume        849.93(7)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2235469
_cod_database_fobs_code          2235469