Dichloro(<i>N,N,N</i>'-trimethylethylenediamine)zinc(II)
Johansson, Anna; Hakansson, Mikael; Acta Crystallographica Section E 60 (2004) m955–m957; doi:10.1107/S160053680401390X

data_2203957
_publ_section_title
;
 Dichloro(<i>N,N,N</i>'-trimethylethylenediamine)zinc(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m955
_journal_page_last               m957
_journal_paper_doi               10.1107/S160053680401390X
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn (C5 H14N2) Cl2]'
_chemical_formula_moiety         'C5 H14 Cl2 N2 Zn'
_chemical_formula_sum            'C5 H14 Cl2 N2 Zn'
_chemical_formula_weight         238.45
_chemical_name_systematic        dichloro-N,N,N'-rimethylethylenediaminozinc
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.921(2)
_cell_length_b                   11.882(2)
_cell_length_c                   13.264(2)
_cell_measurement_reflns_used    16870
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      2.79
_cell_volume                     2036.4(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku 2000)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics
'ORTEPIII (Farrugia, 1997), PLUTON (Spek, 1990)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 105
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku R-axis IIC image plate system'
_diffrn_measurement_method       '\y scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0511
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16870
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         2.79
_diffrn_standards_decay_%        2
_exptl_absorpt_coefficient_mu    2.876
_exptl_absorpt_correction_T_max  0.561
_exptl_absorpt_correction_T_min  0.400
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         2646
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.050
_refine_ls_R_factor_gt           0.040
_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^)+(0.0502P)^2^+0.5567P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.093
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                2322
_reflns_number_total             2646
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wk6018.cif
_cod_data_source_block           I
_cod_original_cell_volume        2036.5(6)
_cod_original_sg_symbol_Hall     -P2ac2ab
_cod_original_sg_symbol_H-M      ' P b c a '
_cod_database_code               2203957
_cod_database_fobs_code          2203957