<i>catena</i>-Poly[[[bis(1,3-diaminopropane-<i>N</i>,<i>N</i>')nickel(II)]-μ-(4,4'-bipyridine-<i>N</i>:<i>N</i>')] diperchlorate]
Tong, Ye-Xiang; Tong, Ming-Liang; Yu, Xiao-Lan; Chen, Xiao-Ming; Acta Crystallographica Section C 55 (1999) 180–182; doi:10.1107/S0108270198011482

data_2008123
_publ_section_title
;<i>catena</i>-Poly[[[bis(1,3-diaminopropane-<i>N</i>,<i>N</i>')nickel(II)]-\m-(4,4'-bipyridine-<i>N</i>:<i>N</i>')]
 diperchlorate]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              180
_journal_page_last               182
_journal_paper_doi               10.1107/S0108270198011482
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Ni (C3 H10 N2)2 (C10 H8 N2)] (Cl O4)2'
_chemical_formula_moiety         'Ni, 2C3 H10 N2 , C10 H8 N2 , 2Cl O4'
_chemical_formula_structural
'[Ni(C~3~H~10~N~2~)~2~(C~10~H~8~N~2~)](ClO~4~)~2~) '
_chemical_formula_sum            'C16 H28 Cl2 N6 Ni O8'
_chemical_formula_weight         562.05
_chemical_name_systematic
;
(4,4'-bipyridine)bis(1,3-diaminopropane)nickel(II) 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'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 95.43(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.348(6)
_cell_length_b                   11.493(6)
_cell_length_c                   13.936(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      7
_cell_volume                     2287.8(18)
_computing_cell_refinement       SHELXTL-Plus
_computing_data_collection       'SHELXTL-Plus (Sheldrick, 1990)'
_computing_data_reduction        SHELXTL-Plus
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       \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  0.021
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2722
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1.0
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.137
_exptl_absorpt_correction_T_max  0.64
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   '\y scan (North et al., 1968)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedral
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.58
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.07
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'H atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2625
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_restrained_S_obs      1.106
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0416P)^2^+2.9507P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.091
_refine_ls_wR_factor_obs         0.084
_reflns_number_observed          2236
_reflns_number_total             2628
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            bk1408.cif
_cod_data_source_block           ni44pn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0416P)^2^+2.9507P] where P = (Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0416P)^2^+2.9507P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2008123