Poly[[μ-chlorido-μ-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol-κ^2^<i>N</i>^4^:<i>N</i>^4'^]-zinc] chloride dihydrate]
Pan, Gang-Hong; Tang, Jin-Niu; Xu, Shi-Hua; Huang, Zhong-Jing; Mo, Bo-Fa; Acta Crystallographica Section E 69 (2013) m573–; doi:10.1107/S1600536813026524

data_2238744
_publ_section_title
;
 Poly[[\m-chlorido-\m-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol-\k^2^<i>N</i>^4^:<i>N</i>^4'^]-zinc]
 chloride dihydrate]
;
_journal_coeditor_code           HY2637
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m573
_journal_paper_doi               10.1107/S1600536813026524
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Zn Cl (C13 H12 F2 N6 O)2] Cl, 2H2 O'
_chemical_formula_moiety         'C26 H24 Cl F4 N12 O2 Zn +, Cl -, 2(H2 O)'
_chemical_formula_sum            'C26 H28 Cl2 F4 N12 O4 Zn'
_chemical_formula_weight         784.89
_chemical_name_systematic
'Poly[[\m-chlorido-\m-[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol-\k^2^<i>N</i>^4^:<i>N</i>^4'^]-zinc] chloride 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                91.191(7)
_cell_angle_beta                 107.481(5)
_cell_angle_gamma                106.074(6)
_cell_formula_units_Z            2
_cell_length_a                   10.2310(6)
_cell_length_b                   11.8118(6)
_cell_length_c                   14.3588(9)
_cell_measurement_reflns_used    859
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.21
_cell_volume                     1580.10(18)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0641
_diffrn_reflns_av_sigmaI/netI    0.1566
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8374
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.8134
_exptl_absorpt_correction_T_min  0.7836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.650
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.919
_refine_diff_density_min         -1.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     444
_refine_ls_number_reflns         5465
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.1498
_refine_ls_R_factor_gt           0.0804
_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^)+(0.1513P)^2^+4.0805P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2282
_refine_ls_wR_factor_ref         0.3064
_reflns_number_gt                3137
_reflns_number_total             5465
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2637.cif
_cod_data_source_block           I
_cod_original_cell_volume        1580.11(18)
_cod_database_code               2238744