Hexachloridobis{<i>{μ</i>~2~}-2-(piperazin-1-yl)-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine}trizinc dihydrate
Suleiman Gwaram, Nura; Khaledi, Hamid; Mohd Ali, Hapipah; Acta Crystallographica Section E 67 (2011) m1091–; doi:10.1107/S1600536811027437

data_2231036
_publ_section_title
;
 Hexachloridobis{<i>{\m</i>~2~}-2-(piperazin-1-yl)-<i>N</i>-[1-(2-pyridyl)ethylidene]ethanamine}trizinc
 dihydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1091
_journal_paper_doi               10.1107/S1600536811027437
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn3 Cl6 (C13 H20 N4)2], 2H2 O'
_chemical_formula_moiety         '[Zn3 Cl6 (C13 H20 N4)2], 2H2 O'
_chemical_formula_sum            'C26 H44 Cl6 N8 O2 Zn3'
_chemical_formula_weight         909.50
_chemical_name_systematic
;
Hexachloridobis{\m~2~-2-(piperazin-1-yl)-<i>N</i>-[1-(2-pyridyl)
ethylidene]ethanamine}trizinc dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.570(2)
_cell_angle_beta                 86.834(2)
_cell_angle_gamma                88.936(2)
_cell_formula_units_Z            2
_cell_length_a                   7.6060(3)
_cell_length_b                   14.8850(5)
_cell_length_c                   16.7153(5)
_cell_measurement_reflns_used    5640
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.04
_cell_measurement_theta_min      2.56
_cell_volume                     1802.77(11)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16465
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_T_max  0.8088
_exptl_absorpt_correction_T_min  0.6258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.918
_refine_diff_density_min         -1.311
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7831
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0573P)^2^+5.66P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1179
_refine_ls_wR_factor_ref         0.1265
_reflns_number_gt                6241
_reflns_number_total             7831
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci5190.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-11-23
;
_cod_original_cell_volume        1802.78(11)
_cod_database_code               2231036
_cod_database_fobs_code          2231036