<i>cis</i>-Diaquabis(2,2',2''-tripyridylamine)zinc(II) bis(perchlorate)
Wang, Shi; Ding, Xuehua; He, Wenrui; Huang, Wei; Acta Crystallographica Section E 65 (2009) m1424–; doi:10.1107/S1600536809042688

data_2223948
_publ_section_title
;
 <i>cis</i>-Diaquabis(2,2',2''-tripyridylamine)zinc(II)
 bis(perchlorate)
;
_journal_coeditor_code           NK2005
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1424
_journal_paper_doi               10.1107/S1600536809042688
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Zn (C15 H12 N4)2 (H2 O)2] (Cl O4)2'
_chemical_formula_moiety         'C30 H28 N8 O2 Zn 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C30 H28 Cl2 N8 O10 Zn'
_chemical_formula_weight         796.89
_chemical_name_systematic
;
<i>cis</i>-Diaquabis(2,2',2''-tripyridylamine)zinc(II) bis(perchlorate)
;
_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                 121.689(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.687(3)
_cell_length_b                   19.305(4)
_cell_length_c                   10.8910(19)
_cell_measurement_reflns_used    7889
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.8955
_cell_measurement_theta_min      2.1845
_cell_volume                     3343.2(11)
_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  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0684
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7752
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    0.964
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.413
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.915
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         2940
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.915
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0705P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                1861
_reflns_number_total             2940
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            nk2005.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223948
_cod_database_fobs_code          2223948