<i>trans</i>-Diaquabis[4-(4-methylphenyl)-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole]nickel(II) diperchlorate tetrahydrate
Shao, Si-Chang; Liu, Zhao-Di; Zhu, Hai-Liang; Acta Crystallographica Section E 60 (2004) m1815–m1816; doi:10.1107/S1600536804028557

data_2204633
_publ_section_title
;<i>trans</i>-Diaquabis[4-(4-methylphenyl)-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole]nickel(II)
 diperchlorate tetrahydrate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1815
_journal_page_last               m1816
_journal_paper_doi               10.1107/S1600536804028557
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Ni (C19 H15 N5)2 (H2 O)2] (Cl O4)2, 4H2 O'
_chemical_formula_moiety         'C38 H34 N10 Ni O2 2+, 2Cl O4 -, 4H2 O'
_chemical_formula_sum            'C38 H42 Cl2 N10 Ni O14'
_chemical_formula_weight         988.39
_chemical_name_systematic
;
trans-Diaquabis[4-(4-methylphenyl)-3,5-bis(2-pyridyl)-4H-1,2,4-
triazole]nickel(II) diperchlorate tetrahydrate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.168(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.139(3)
_cell_length_b                   15.480(6)
_cell_length_c                   16.240(6)
_cell_measurement_reflns_used    12113
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      4.2
_cell_volume                     2288.2(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0732
_diffrn_reflns_av_sigmaI/netI    0.1320
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11832
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.8869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1028
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.454
_refine_diff_density_min         -0.337
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.842
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     322
_refine_ls_number_reflns         4035
_refine_ls_number_restraints     132
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1585
_refine_ls_R_factor_gt           0.0653
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.079P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1711
_reflns_number_gt                1637
_reflns_number_total             4035
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ci6467.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204633
_cod_database_fobs_code          2204633