Bis[<i>N</i>,<i>N</i>'-bis(3,4-methylenedioxybenzyl)propane-1,3-diamine]dichlorozinc(II)
Han, Li-Jun; Yang, Shu-Ping; Wang, Da-Qi; Xia, Hai-Tao; Acta Crystallographica Section E 62 (2006) m2607–m2609; doi:10.1107/S1600536806036798

data_2210471
_publ_section_title
Bis[<i>N</i>,<i>N</i>'-bis(3,4-methylenedioxybenzyl)propane-1,3-diamine]dichlorozinc(II)
_journal_coeditor_code           AT2104
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2607
_journal_page_last               m2609
_journal_paper_doi               10.1107/S1600536806036798
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn Cl2 (C19 H22 N2 O4)]'
_chemical_formula_moiety         'C19 H22 Cl2 N2 O4 Zn'
_chemical_formula_sum            'C19 H22 Cl2 N2 O4 Zn'
_chemical_formula_weight         478.66
_chemical_melting_point          493
_chemical_name_systematic
;
Bis[N,N'-bis(3,4-methylenedioxybenzyl)propane-1,3-diamine]dichlorozinc(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 94.557(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.612(4)
_cell_length_b                   12.934(3)
_cell_length_c                   10.318(3)
_cell_measurement_reflns_used    3623
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.435
_cell_measurement_theta_min      2.618
_cell_volume                     2076.9(9)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT)
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0285
_diffrn_reflns_av_sigmaI/netI    0.0338
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10572
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.31
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_T_max  0.8099
_exptl_absorpt_correction_T_min  0.5778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3650
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0304
_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^)+(0.0318P)^2^+0.8P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                2705
_reflns_number_total             3650
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2104.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2210471
_cod_database_fobs_code          2210471