#------------------------------------------------------------------------------
#$Date: 2016-02-19 15:29:56 +0100 (vie 19 de feb de 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009154.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2009154
loop_
_publ_author_name
'Hashizume, Daisuke'
'Takayama, Ryo'
'Nakayama, Kensuke'
'Ishida, Takayuki'
'Nogami, Takashi'
'Yasui, Masanori'
'Iwasaki, Fujiko'
_publ_section_title
;
 Dichlorobis(pyrimidine-N)cobalt(II) and its bromo derivative
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1793
_journal_page_last               1797
_journal_paper_doi               10.1107/S0108270199009221
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Co Br2 (C4 H4 N2)2]'
_chemical_formula_sum            'C8 H8 Br2 Co N4'
_chemical_formula_weight         378.93
_chemical_name_systematic
;
 Dibromobis(pyrimidine)cobalt(II)
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5760(10)
_cell_length_b                   7.576
_cell_length_c                   19.889(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1141.54(19)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
 MSC/AFC Diffractometer Control Software
 (Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1993)'
_computing_molecular_graphics    'SV (Nemoto & Ohashi, 1993)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
;
 The structure of the Cl derivative was used as an initial model
;
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'RIGAKU AFC-7R'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_av_sigmaI/netI    0.0443
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            769
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.88
_diffrn_standards_decay_%        0.162
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.475
_exptl_absorpt_correction_T_max  0.280
_exptl_absorpt_correction_T_min  0.172
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    2.205
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.721
_refine_diff_density_min         -1.214
_refine_ls_abs_structure_details 'Flack  (1983)'
_refine_ls_abs_structure_Flack   0.02(6)
_refine_ls_extinction_coef       0.0106(16)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     40
_refine_ls_number_reflns         662
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1028P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1398
_reflns_number_gt                557
_reflns_number_total             662
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            oa1090.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.1028P)^2^] 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^)+(0.1028P)^2^]
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        1141.4(3)
_cod_database_code               2009154
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y+1/2, -z+1/4'
'-x, y+1/2, -z+1/4'
'-y, -x, -z'
'y, x, -z'
'y, -x+1/2, z+1/4'
'-y, x+1/2, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1, -z+3/4'
'-x+1/2, y+1, -z+3/4'
'-y+1/2, -x+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'y+1/2, -x+1, z+3/4'
'-y+1/2, x+1, z+3/4'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Co 0 0 0 .0173 Uani d S 1 . . Co
Br .24064(9) .24064(9) 0 .0268 Uani d S 1 . . Br
N .1410(8) -.1569(9) .0768(2) .0218 Uani d . 1 . . N
C1 .0627(13) -.25 .125 .0207 Uani d S 1 . . C
H1 -.079(17) -.25 .125 .025 Uiso d S 1 . . H
C2 .3182(9) -.1615(10) .0769(4) .0299 Uani d . 1 . . C
H2 .3790 -.1024 .0431 .036 Uiso calc R 1 . . H
C3 .4126(16) -.25 .125 .042 Uani d S 1 . . C
H3 .54(2) -.25 .125 .051 Uiso d S 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co .0177(5) .0177(5) .0165(7) .0001(7) 0 0
Br .0263(4) .0263(4) .0277(6) -.0071(3) -.0004(3) .0004(3)
N .018(3) .026(3) .022(2) .000(2) -.002(2) .005(2)
C1 .017(5) .027(6) .018(3) 0 0 .002(4)
C2 .020(3) .034(4) .036(3) -.002(3) .003(3) .015(3)
C3 .018(5) .067(9) .042(6) 0 0 .036(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N Co N . 2 92.6(3) yes
N Co N . 6 175.6(3) yes
N Co N . 5 87.6(3) yes
N Co N 6 2 87.6(3) no
N Co N 6 5 92.6(3) no
N Co N 2 5 175.6(3) no
N Co Br . 2 87.8(2) yes
N Co Br 6 2 87.8(2) no
N Co Br 2 2 92.2(2) no
N Co Br 5 2 92.2(2) no
N Co Br . . 92.2(2) yes
N Co Br 6 . 92.2(2) no
N Co Br 2 . 87.8(2) no
N Co Br 5 . 87.8(2) no
Br Co Br 2 . 180 yes
C1 N C2 . . 115.6(6) yes
C1 N Co . . 124.6(5) yes
C2 N Co . . 119.8(5) yes
N C1 N 3_545 . 127.0(9) yes
N C1 H1 3_545 . 116.5(4) no
N C1 H1 . . 116.5(5) no
N C2 C3 . . 122.3(7) yes
N C2 H2 . . 118.8 no
C3 C2 H2 . . 118.8 no
C2 C3 C2 3_545 . 117.0(10) yes
C2 C3 H3 3_545 . 121.5(5) no
C2 C3 H3 . . 121.5(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Co N . 2.212(6) yes
Co N 6 2.212(6) no
Co N 2 2.212(6) no
Co N 5 2.212(6) no
Co Br 2 2.5780(10) no
Co Br . 2.5780(10) yes
N C1 . 1.329(7) yes
N C2 . 1.343(9) yes
C1 N 3_545 1.329(7) no
C1 H1 . 1.10(10) no
C2 C3 . 1.370(9) yes
C2 H2 . .93 no
C3 C2 3_545 1.370(9) no
C3 H3 . .9(2) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N Co N C1 6 . -35.6(4) no
N Co N C1 2 . 56.5(4) no
N Co N C1 5 . -127.9(6) no
Br Co N C1 2 . -35.6(4) no
Br Co N C1 . . 144.4(4) no
N Co N C2 6 . 144.7(6) no
N Co N C2 2 . -123.2(7) no
N Co N C2 5 . 52.4(5) no
Br Co N C2 2 . 144.7(6) no
Br Co N C2 . . -35.3(6) no
C2 N C1 N . 3_545 1.3(5) no
Co N C1 N . 3_545 -178.4(5) no
C1 N C2 C3 . . -2.6(10) no
Co N C2 C3 . . 177.1(5) no
N C2 C3 C2 . 3_545 1.4(5) no
