Dichlorido[(<i>S</i>)-<i>N</i>-(1-phenylethylidene)-1-(pyridin-2-yl)ethanamine-κ^2^<i>N</i>,<i>N</i>']zinc(II) dichloromethane solvate
Nayab, Saira; Paek, Seung-Min; Jeong, Jong Hwa; Acta Crystallographica Section E 66 (2010) m1027–; doi:10.1107/S1600536810029387

data_2227053
_publ_section_title
;
 Dichlorido[(<i>S</i>)-<i>N</i>-(1-phenylethylidene)-1-(pyridin-2-yl)ethanamine-\k^2^<i>N</i>,<i>N</i>']zinc(II)
 dichloromethane solvate
;
_journal_coeditor_code           RK2219
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1027
_journal_paper_doi               10.1107/S1600536810029387
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn Cl2 (C15 H16 N2)] , C H2 Cl2'
_chemical_formula_moiety         'C15 H16 Cl2 N2 Zn, 0.5(C2 H4 Cl4)'
_chemical_formula_sum            'C16 H18 Cl4 N2 Zn'
_chemical_formula_weight         445.51
_chemical_name_systematic
;
Dichlorido[(<i>S</i>)-<i>N</i>-(1-phenylethylidene)-1-(pyridin-2-yl)
ethanamine-\k^2^<i>N</i>,<i>N</i>']zinc(II) dichloromehtane 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
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.724(6)
_cell_angle_beta                 108.466(6)
_cell_angle_gamma                97.968(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9381(7)
_cell_length_b                   10.7187(8)
_cell_length_c                   11.8426(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     932.53(13)
_computing_cell_refinement       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_collection       '<i>CAD-4 Software</i> (Enraf--Nonius, 1989)'
_computing_data_reduction        '<i>XCAD</i> (McArdle, 1999)'
_computing_molecular_graphics    '<i>ORTEPIII</i> (Burnett & Johnson, 1996)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4 diffractometer'
_diffrn_measurement_method       \w/2\q--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  0.0089
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3871
_diffrn_reflns_theta_full        25.47
_diffrn_reflns_theta_max         25.47
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.889
_exptl_absorpt_correction_T_max  0.569
_exptl_absorpt_correction_T_min  0.489
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(<i>ABSCALC</i>; McArdle & Daly, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.853
_refine_diff_density_min         -1.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0592
_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^)+(0.1240P)^2^+1.3285P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.1972
_reflns_number_gt                2873
_reflns_number_total             3463
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            rk2219.cif
_cod_data_source_block           I
_cod_database_code               2227053
_cod_database_fobs_code          2227053