Dibromido{2-[2-(piperidinium-1-yl)ethyliminomethyl]phenolato}zinc(II) monohydrate
Wei, Yi-Jun; Wang, Feng-Wu; Zhu, Qi-Yong; Acta Crystallographica Section E 64 (2008) m859–m860; doi:10.1107/S1600536808015730

data_2218817
_publ_section_title
;
 Dibromido{2-[2-(piperidinium-1-yl)ethyliminomethyl]phenolato}zinc(II)
 monohydrate
;
_journal_coeditor_code           SJ2508
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m859
_journal_page_last               m860
_journal_paper_doi               10.1107/S1600536808015730
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn Br2 (C14 H20 N2 O)] , H2 O'
_chemical_formula_moiety         'C14 H20 Br2 N2 O Zn , H2 O'
_chemical_formula_sum            'C14 H22 Br2 N2 O2 Zn'
_chemical_formula_weight         475.53
_chemical_name_systematic
;
Dibromido{2-[2-(piperidinium-1-yl)ethyliminomethyl]phenolato}zinc(II)
monohydrate
;
_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           SHELXL97
_cell_angle_alpha                71.510(2)
_cell_angle_beta                 71.215(2)
_cell_angle_gamma                67.571(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2997(18)
_cell_length_b                   10.1776(17)
_cell_length_c                   11.1667(18)
_cell_measurement_reflns_used    1797
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.4
_cell_measurement_theta_min      2.2
_cell_volume                     901.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_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 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 1000 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  0.0161
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5468
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         1.98
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.797
_exptl_absorpt_correction_T_max  0.4218
_exptl_absorpt_correction_T_min  0.3902
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             472
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.548
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3983
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0405P)^2^+0.3508P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0818
_refine_ls_wR_factor_ref         0.0906
_reflns_number_gt                2891
_reflns_number_total             3983
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj2508.cif
_cod_data_source_block           I
_cod_database_code               2218817
_cod_database_fobs_code          2218817