Aqua{tris[(1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)methyl]amine}zinc 5-(dimethylamino)naphthalene-1-sulfonate perchlorate 2.5-hydrate
Xiao, Zuo-an; Jiang, Ting-ting; Acta Crystallographica Section E 67 (2011) m1755–; doi:10.1107/S1600536811047453

data_2232839
_publ_section_title
;
 Aqua{tris[(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)methyl]amine}zinc
 5-(dimethylamino)naphthalene-1-sulfonate perchlorate 2.5-hydrate
;
_journal_coeditor_code           LH5361
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1755
_journal_paper_doi               10.1107/S1600536811047453
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Zn (C24 H21 N7) (H2 O)] (C12 H12 N O3 S) (Cl O4), 2.5H2 O'
_chemical_formula_moiety
'C24 H23 N7 O Zn 2+, C12 H12 N O3 S -, Cl O4 -, 2.5(H2 O)'
_chemical_formula_sum            'C36 H40 Cl N8 O10.5 S Zn'
_chemical_formula_weight         885.64
_chemical_name_systematic
;
Aqua{tris[(1<i>H</i>-benzimidazol-2-yl-\k<i>N</i>^3^)methyl]amine}zinc
5-(dimethylamino)naphthalene-1-sulfonate perchlorate 2.5-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 100.242(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.327(2)
_cell_length_b                   12.4462(10)
_cell_length_c                   25.166(2)
_cell_measurement_reflns_used    7269
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.18
_cell_measurement_theta_min      2.35
_cell_volume                     8114.8(11)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            32018
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_T_max  0.9252
_exptl_absorpt_correction_T_min  0.7876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3672
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0623
_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^)+(0.1174P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1699
_refine_ls_wR_factor_ref         0.1801
_reflns_number_gt                5127
_reflns_number_total             7146
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh5361.cif
_cod_data_source_block           I
_cod_original_cell_volume        8115.0(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232839
_cod_database_fobs_code          2232839