<i>trans</i>-Bis(6-amino-6-methylperhydro-1,4-diazepine)zinc(II) bis(perchlorate)
Bortoluzzi, Adailton J.; Neves, Ademir; Terra, Geovana G.; Acta Crystallographica Section E 62 (2006) m2965–m2966; doi:10.1107/S1600536806041936

data_2210884
_publ_section_title
;
 <i>trans</i>-Bis(6-amino-6-methylperhydro-1,4-diazepine)zinc(II)
 bis(perchlorate)
;
_journal_coeditor_code           BI2077
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2965
_journal_page_last               m2966
_journal_paper_doi               10.1107/S1600536806041936
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C6 H15 N3)2] (Cl O4)2'
_chemical_formula_moiety         'C12 H30 N6 Zn 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C12 H30 Cl2 N6 O8 Zn'
_chemical_formula_weight         522.69
_chemical_name_systematic
;
trans-Bis(6-amino-6-methylperhydro-1,4-diazepine)zinc bis(perchlorate)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           64
_space_group_name_Hall           '-C 2ac 2'
_space_group_name_H-M_alt        'C m c e'
_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            4
_cell_length_a                   8.833(2)
_cell_length_b                   17.012(3)
_cell_length_c                   13.868(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.22
_cell_measurement_theta_min      6.81
_cell_volume                     2083.9(7)
_computing_cell_refinement
;
SET4 in CAD-4 EXPRESS
;
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'HELENA (Spek, 1996)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1096
_diffrn_reflns_theta_full        25.97
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.701
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.666
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.377
_refine_diff_density_min         -0.404
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         1096
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0316
_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^)+(0.0362P)^2^+3.8386P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0780
_refine_ls_wR_factor_ref         0.0827
_reflns_number_gt                912
_reflns_number_total             1096
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2077.cif
_cod_data_source_block           I
_cod_database_code               2210884
_cod_database_fobs_code          2210884