<i>cis</i>-Diaquabis(2,2'-bipyrimidine-<i>N</i>,<i>N</i>')cobalt(II) Diperchlorate Dihydrate, [Co(C~8~H~6~N~4~)~2~(H~2~ O)~2~](ClO~4~)~2~.2H~2~O
Brunzelle, J.; Fitch, A.; Wang, Y.; Pavkovic, S. F.; Acta Crystallographica Section C 52 (1996) 2984–2987; doi:10.1107/S0108270196010426

data_2005716
_publ_contact_author
;       Stephen F. Pavkovic
        Department of Chemistry
        Loyola University Chicago
        6525 N. Sheridan Road
        Chicago, IL 60626, USA
;
_publ_section_title
;
 <i>cis</i>-Diaquabis(2,2'-bipyrimidine-<i>N</i>,<i>N</i>')cobalt(II)
 Diperchlorate Dihydrate, [Co(C~8~H~6~N~4~)~2~(H~2~
 O)~2~](ClO~4~)~2~.2H~2~O
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2984
_journal_page_last               2987
_journal_paper_doi               10.1107/S0108270196010426
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Co (C8 H6 N4)2 (H2 O)2] (Cl O4)2 , 2H2 O'
_chemical_formula_structural     '[Co (C8 H6 N4)2 (H2 O)2] [Cl O4]2 , 2H2 O'
_chemical_formula_sum            'C16 H20 Cl2 Co N8 O12'
_chemical_formula_weight         646.24
_chemical_name_systematic
;
  cis-Diaqua-bis(2,2'-bipyrimidine-N,N')cobalt(II)
  Diperchlorate Dihydrate
;
_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                 93.687(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.104(3)
_cell_length_b                   7.6912(11)
_cell_length_c                   17.600(3)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      13.6
_cell_measurement_theta_min      10.1
_cell_volume                     2445.6(7)
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_refinement  SHELXL93
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device       'Picker FACS-I'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  none
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6282
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  0.61
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   '\y scan'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      1.75(1)
_exptl_crystal_density_method
;
        flotation in an aqueous ZnCl~2~ solution
;
_exptl_crystal_description       'irregular cut block'
_exptl_crystal_F_000             1316
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.41
_refine_ls_extinction_coef       0.0002(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_obs   1.115
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2543
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.06
_refine_ls_restrained_S_obs      1.114
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_obs          0.034
_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^)+(0.0535P)^2^+1.2810P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.102
_refine_ls_wR_factor_obs         0.0988
_reflns_number_observed          2206
_reflns_number_total             2543
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1247.cif
_cod_data_source_block           bpm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0535P)^2^+1.2810P] 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^)+(0.0535P)^2^+1.2810P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2445.6(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2005716