{<i>N</i>-[Bis(2-pyridyl)methyl]-<i>N,N</i>-bis(2-pyridyl)methylamine-κ^5^<i>N</i>}chlorozinc(II) perchlorate monohydrate
Kojima, Takahiko; Weber, David M.; Choma, Christin T.; Acta Crystallographica Section E 60 (2004) m1291–m1292; doi:10.1107/S1600536804019889

data_2204238
_publ_section_title
;{<i>N</i>-[Bis(2-pyridyl)methyl]-<i>N,N</i>-bis(2-pyridyl)methylamine-\k^5^<i>N</i>}chlorozinc(II)
 perchlorate monohydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1291
_journal_page_last               m1292
_journal_paper_doi               10.1107/S1600536804019889
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Zn Cl (C23 H21 N5)] Cl O4, H2 O'
_chemical_formula_moiety         'C23 H21 Cl1 N5 Zn1 +, Cl O4 -, H2 O'
_chemical_formula_sum            'C23 H23 Cl2 N5 O5 Zn'
_chemical_formula_weight         585.75
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.726(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.635(7)
_cell_length_b                   12.476(5)
_cell_length_c                   15.314(7)
_cell_measurement_reflns_used    8514
_cell_measurement_temperature    113.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      4.5
_cell_volume                     2519(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2000)'
_computing_data_reduction
;
CrystalClear (Rigaku, 2000) and TEXSAN (Version 1.11; Molecular Structure
Corporation and Rigaku, 2000)
;
_computing_molecular_graphics    'ORTEP in TEXSAN (Version 1.11)'
_computing_publication_material  'TEXSAN (Version 1.11)'
_computing_structure_refinement
'TEXSAN (Version 1.10; Molecular Structure Corporation, 1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9636
_diffrn_measured_fraction_theta_max 0.9636
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.057
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19298
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.23
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2000)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.78
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.512
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4985
_refine_ls_R_factor_gt           0.056
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.075(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.163
_reflns_number_gt                4985
_reflns_number_total             5808
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wk6023.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2204238
_cod_database_fobs_code          2204238