Bis[μ-1,3-bis(1<i>H</i>-imidazol-1-yl)propane-κ^2^<i>N</i>^3^:<i>N</i>^3'^]bis(dichloridozinc) dihydrate
Wang, Xiao-Juan; Feng, Yun-Long; Acta Crystallographica Section E 70 (2014) m184–; doi:10.1107/S1600536814008162

data_2239337
_publ_section_title
;
 Bis[\m-1,3-bis(1<i>H</i>-imidazol-1-yl)propane-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis(dichloridozinc)
 dihydrate
;
_journal_coeditor_code           WM5017
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m184
_journal_paper_doi               10.1107/S1600536814008162
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn2 Cl4 (C9 H12 N4)2], 2H2 O'
_chemical_formula_moiety         'C18 H24 Cl4 N8 Zn2, 2(H2 O)'
_chemical_formula_sum            'C18 H28 Cl4 N8 O2 Zn2'
_chemical_formula_weight         661.02
_chemical_name_systematic
'Bis[\m-1,3-bis(1<i>H</i>-imidazol-1-yl)propane-\k^2^<i>N</i>^3^:<i>N</i>^3'^]bis(dichloridozinc) dihydrate'
_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                 93.704(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.1378(4)
_cell_length_b                   9.7173(4)
_cell_length_c                   13.8801(6)
_cell_measurement_reflns_used    6173
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.60
_cell_measurement_theta_min      2.01
_cell_volume                     1364.50(10)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f-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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21184
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_T_max  .770
_exptl_absorpt_correction_T_min  .631
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .18
_exptl_crystal_size_min          .12
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.233
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         3162
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_gt           0.0296
_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^)+(0.0432P)^2^+0.5084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0790
_refine_ls_wR_factor_ref         0.0871
_reflns_number_gt                2473
_reflns_number_total             3162
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm5017sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239337
_cod_database_fobs_code          2239337