(Acetonitrile-κ<i>N</i>){2-[bis(2-pyridylethyl)amino]ethanol-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>}zinc(II) bis(perchlorate) monohydrate
Hong-Chang Liang; Marcel Hetu; Wheeler, Kraig A.; Lev N. Zhakorov; Arnold L. Rheingold; Acta Crystallographica Section C 62 (2006) m519–m521; doi:10.1107/S0108270106037747

data_2015634
_publ_section_title
;(Acetonitrile-\k<i>N</i>){2-[bis(2-pyridylethyl)amino]ethanol-\k^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>}zinc(II)
 bis(perchlorate) monohydrate
;
_journal_coeditor_code           FA3036
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m519
_journal_page_last               m521
_journal_paper_doi               10.1107/S0108270106037747
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Zn (C2 H3 N) (C16 H21 N3 O)] (Cl O4)2 , H2 O'
_chemical_formula_moiety         'C18 H24 N4 O Zn 2+ , 2Cl O4 - , H2 O'
_chemical_formula_sum            'C18 H26 Cl2 N4 O10 Zn'
_chemical_formula_weight         594.72
_chemical_name_systematic
;
(Acetonitrile-\kN){2-[bis(2-pyridethyl)amino]ethanol-\k^4^N,N',N'',O}zinc(II)
bis(perchlorate) monohydrate
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 109.4870(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3792(13)
_cell_length_b                   7.8924(6)
_cell_length_c                   18.6583(14)
_cell_measurement_reflns_used    9361
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.32
_cell_volume                     2412.6(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2002) and XPREP (Bruker, 2001)'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'X-SEED (Barbour, 2001)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            16837
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    1.300
_exptl_absorpt_correction_T_max  0.8810
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0503P)^2^+1.2239P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0939
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                4695
_reflns_number_total             5502
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa3036.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015634