[<i>N</i>,<i>N</i>'-Bis(4-chlorobenzyl)ethane-1,2-diamine]dichloridozinc(II)
Yang, Shu-Ping; Han, Li-Jun; Wang, Da-Qi; Xia, Hai-Tao; Acta Crystallographica Section E 64 (2008) m62–m62; doi:10.1107/S1600536807063088

data_2216960
_publ_section_title
;
 [<i>N</i>,<i>N</i>'-Bis(4-chlorobenzyl)ethane-1,2-diamine]dichloridozinc(II)
;
_journal_coeditor_code           BV2076
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m62
_journal_page_last               m62
_journal_paper_doi               10.1107/S1600536807063088
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Cl2 (C16 H18 Cl2 N2)]'
_chemical_formula_moiety         'C16 H18 Cl4 N2 Zn'
_chemical_formula_sum            'C16 H18 Cl4 N2 Zn'
_chemical_formula_weight         445.49
_chemical_melting_point          562
_chemical_name_systematic
;
[N,N'-Bis(4-chlorobenzyl)ethane-1,2-diamine]dichloridozinc(II)
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 127.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.753(3)
_cell_length_b                   6.97740(10)
_cell_length_c                   21.365(2)
_cell_measurement_reflns_used    3365
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.953
_cell_measurement_theta_min      3.03
_cell_volume                     3896.2(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0841
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            9226
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.808
_exptl_absorpt_correction_T_max  0.5316
_exptl_absorpt_correction_T_min  0.4308
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.457
_refine_diff_density_min         -1.373
_refine_ls_abs_structure_details 'Flack (1983),  2750 Freidel pairs'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         6408
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0622
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0962P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1904
_reflns_number_gt                4023
_reflns_number_total             6408
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bv2076.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2
_cod_database_code               2216960
_cod_database_fobs_code          2216960