Diaquabis(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')nickel(II) diperchlorate 0.4-hydrate
Xiao-Yong Tang; Yong-Cai Qiu; Feng Sun; Shan-Tang Yue; Acta Crystallographica Section E 63 (2007) m2515–m2515; doi:10.1107/S1600536807043565

data_2215346
_publ_contact_author_address
;
College of Chemistry & Environment, South China Normal University,
Guang Zhou 510006
P.R. China
;
_publ_contact_author_email       yuesht@scnu.edu.cn
_publ_contact_author_fax         '86 020 39310187'
_publ_contact_author_name        'Shan-Tang Yue'
_publ_contact_author_phone       '86 020 39312611'
_publ_section_title
;
 Diaquabis(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')nickel(II)
 diperchlorate 0.4-hydrate
;
_journal_coeditor_code           AV3106
_journal_date_accepted           2007-09-05
_journal_date_recd_electronic    2007-08-05
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2515
_journal_page_last               m2515
_journal_paper_category          QM
_journal_paper_doi               10.1107/S1600536807043565
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Ni (C12 H8 N2)2 (H2 O)2] (Cl O4)2, 0.4H2 O'
_chemical_formula_moiety         'C24 H20 N4 Ni O2, 2Cl O4 -, 0.4H2 O'
_chemical_formula_sum            'C24 H20.8 Cl2 N4 Ni O10.4'
_chemical_formula_weight         661.26
_chemical_name_systematic
;
Diaquabis(1,10-phenanthroline-\k2N,N')nickel(II) diperchlorate 0.4-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                 110.591(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2558(6)
_cell_length_b                   15.9362(6)
_cell_length_c                   11.7096(4)
_cell_measurement_reflns_used    1167
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1.36
_cell_volume                     3189.0(2)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'APEX2 (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_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  0.0714
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13780
_diffrn_reflns_theta_full        26.99
_diffrn_reflns_theta_max         26.99
_diffrn_reflns_theta_min         2.22
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.832
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.374
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.0711
_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^)+(0.1440P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2232
_refine_ls_wR_factor_ref         0.2620
_reflns_number_gt                1861
_reflns_number_total             3488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av3106.cif
_cod_data_source_block           I
_cod_original_cell_volume        3189.02(19)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C24 H20.80 Cl2 N4 Ni O10.40'
_cod_database_code               2215346
_cod_database_fobs_code          2215346