Dichloro(di-2-pyridylamine)zinc(II): a redetermination at 110 K
Lutz, Martin; Spek, Anthony L.; Bruijnincx, Pieter C. A.; Klein Gebbink, Robertus J. M.; van Koten, Gerard; Acta Crystallographica Section E 61 (2005) m1813–m1815; doi:10.1107/S1600536805025973

data_2206639
_publ_section_title
;
 Dichloro(di-2-pyridylamine)zinc(II): a redetermination at 110 K
;
_journal_coeditor_code           BT6716
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1813
_journal_page_last               m1815
_journal_paper_doi               10.1107/S1600536805025973
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Zn Cl2 (C10 H9 N3)]'
_chemical_formula_moiety         'C10 H9 Cl2 N3 Zn'
_chemical_formula_sum            'C10 H9 Cl2 N3 Zn'
_chemical_formula_weight         307.47
_chemical_name_systematic
;
Dichloro[bis(2-pyridyl)amine]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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                74.888(2)
_cell_angle_beta                 89.8970(10)
_cell_angle_gamma                85.2380(10)
_cell_formula_units_Z            2
_cell_length_a                   7.34630(18)
_cell_length_b                   8.58832(18)
_cell_length_c                   9.4140(2)
_cell_measurement_reflns_used    16716
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      34.98
_cell_measurement_theta_min      2.24
_cell_volume                     571.31(2)
_computing_cell_refinement       'PEAKREF (Schreurs, 2005)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EvalCCD (Duisenberg et al. 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'coordinates adapted from literature (Ho et al., 1999)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            26436
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.589
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.787
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             308
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         4993
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0196
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0187P)^2^+0.2075P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0453
_refine_ls_wR_factor_ref         0.0470
_reflns_number_gt                4516
_reflns_number_total             4993
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6716.cif
_cod_data_source_block           I
_cod_database_code               2206639
_cod_database_fobs_code          2206639