Bis{<i>N</i>-methyl-<i>N</i>'-[1-(pyridin-2-yl)ethylidene]ethane-1,2-diamine}zinc bis(perchlorate)
Wang, Chen-Yi; Acta Crystallographica Section E 67 (2011) m1038–m1039; doi:10.1107/S1600536811026079

data_2231305
_publ_section_title
;
 Bis{<i>N</i>-methyl-<i>N</i>'-[1-(pyridin-2-yl)ethylidene]ethane-1,2-diamine}zinc
 bis(perchlorate)
;
_journal_coeditor_code           SJ5175
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1038
_journal_page_last               m1039
_journal_paper_doi               10.1107/S1600536811026079
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C10 H15 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C20 H30 N6 Zn 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C20 H30 Cl2 N6 O8 Zn'
_chemical_formula_weight         618.77
_chemical_name_systematic
;
Bis{<i>N</i>-methyl-<i>N</i>'-[1-(pyridin-2-yl)ethylidene]ethane-
1,2-diamine}zinc bis(perchlorate)
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 102.4610(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7999(3)
_cell_length_b                   15.8414(4)
_cell_length_c                   13.6869(3)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.6
_cell_measurement_theta_min      2.5
_cell_volume                     2709.89(11)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       \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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0608
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12863
_diffrn_reflns_theta_full        23.92
_diffrn_reflns_theta_max         23.92
_diffrn_reflns_theta_min         1.52
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7083
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.27
_refine_diff_density_max         0.730
_refine_diff_density_min         -0.630
_refine_ls_abs_structure_details 'Flack (1983), 2683 Friedel pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         7055
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0586
_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^)+(0.1062P)^2^+0.2728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1539
_refine_ls_wR_factor_ref         0.1683
_reflns_number_gt                5567
_reflns_number_total             7055
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5175.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231305
_cod_database_fobs_code          2231305