#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/98/2009884.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_2009884
loop_
_publ_author_name
'De Munno, G.'
'Julve, M.'
_publ_section_title
;2,2'-Bipyrimidine (bpm)-bridged dinuclear complexes. 3. Structure of
 μ-(2,2'-bipyrimidine-N¹,N^1'^:N³,N^3'^)bis(tetraaquazinc)
 disulfate dihydrate, [Zn₂(μ-bpm)(H₂O)₈](SO₄)₂.2H₂O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1034
_journal_page_last               1037
_journal_paper_doi               10.1107/S0108270193012363
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C8 H22 N4 O8 Zn2 4+,2(O4 S 2-),2(H2 O)'
_chemical_formula_sum            'C8 H26 N4 O18 S2 Zn2'
_chemical_formula_weight         661.2
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.890(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.1280(10)
_cell_length_b                   11.818(2)
_cell_length_c                   11.719(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      15
_cell_measurement_theta_min      7.5
_cell_volume                     1125.1(3)
_diffrn_measurement_device       'Siemens R/3mV four-circle'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.008
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2942
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        .0
_diffrn_standards_interval_count 150
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.45
_exptl_absorpt_correction_T_max  0.384
_exptl_absorpt_correction_T_min  0.337
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.952
_exptl_crystal_description       polyhedral
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.92
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2217
_refine_ls_R_factor_obs          0.0280
_refine_ls_shift/esd_max         0.033
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0010F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0296
_reflns_number_observed          2217
_reflns_number_total             2578
_reflns_observed_criterion       'I > 3\s(I)'
_cod_data_source_file            na1055.cif
_cod_data_source_block           na1055_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0010F^2^]' 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^(F) +
0.0010F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2009884
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,1/2-y,1/2+z
-x,-1/2+y,-1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn(1) .18638(3) .10734(2) .18822(2) .0200(10)
S(1) .72870(6) .28374(4) -.02002(4) .0200(10)
O(1) .4229(2) .1778(2) .21220(10) .0290(10)
O(2) .1145(2) .1405(2) .35020(10) .0360(10)
O(3) .1101(2) .2724(2) .1450(2) .0320(10)
O(4) .2741(2) -.05630(10) .24050(10) .0270(10)
O(5) .8392(2) .22860(10) -.1005(2) .0320(10)
O(6) .6051(2) .3554(2) -.0827(2) .0390(10)
O(7) .8275(2) .3614(2) .0546(2) .0320(10)
O(8) .6475(2) .1963(2) .0467(2) .0360(10)
O(9) .3231(2) .4086(2) .0308(2) .0350(10)
N(1) .2033(2) .0613(2) .00730(10) .0200(10)
C(1) .3269(3) .0806(2) -.0628(2) .0260(10)
C(2) .3176(3) .0472(2) -.1749(2) .0270(10)
C(3) .1767(3) -.0089(2) -.2121(2) .0260(10)
N(2) .0519(2) -.0283(2) -.14310(10) .0200(10)
C(4) .0706(2) .0092(2) -.0374(2) .0180(10)
H(1) .424 .119 -.034 .050
H(2) .405 .062 -.225 .050
H(3) .168 -.035 -.290 .050
H(1w) .500(3) .190(3) .155(2) .050
H(2w) .489(3) .165(3) .2790(10) .050
H(3w) .041(3) .197(2) .374(2) .050
H(4w) .181(3) .123(2) .415(2) .050
H(5w) .191(3) .318(2) .111(2) .050
H(6w) .011(2) .284(3) .102(2) .050
H(7w) .247(4) -.088(2) .3120(10) .050
H(8w) .253(4) -.117(2) .189(2) .050
H(9w) .417(3) .382(2) -.007(3) .050
H(10w) .334(4) .4870(10) .035(3) .050
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O(1) Zn(1) O(2) . 95.00(10) yes
O(1) Zn(1) N(1) . 98.10(10) yes
O(1) Zn(1) O(4) . 91.50(10) yes
O(2) Zn(1) N(1) . 166.70(10) yes
O(2) Zn(1) O(4) . 90.60(10) yes
O(3) Zn(1) N(2) 2 94.90(10) yes
O(3) Zn(1) N(1) . 91.40(10) yes
O(3) Zn(1) O(4) . 176.40(10) yes
Zn(1) N(1) C(4) . 114.70(10) yes
N(1) C(1) C(2) . 121.4(2) yes
C(2) C(3) N(2) . 121.9(2) yes
C(3) N(2) Zn(1) 2 127.40(10) yes
N(1) C(4) N(2) . 126.1(2) yes
N(2) C(4) C(4) 2 116.0(2) yes
O(5) S(1) O(7) . 108.70(10) yes
O(5) S(1) O(8) . 108.90(10) yes
O(7) S(1) O(8) . 111.50(10) yes
O(1) Zn(1) N(2) 2 173.30(10) yes
O(1) Zn(1) O(3) . 85.70(10) yes
O(2) Zn(1) N(2) 2 91.60(10) yes
O(2) Zn(1) O(3) . 87.40(10) yes
N(1) Zn(1) N(2) 2 75.30(10) yes
O(4) Zn(1) N(2) 2 88.10(10) yes
O(4) Zn(1) N(1) . 91.20(10) yes
Zn(1) N(1) C(1) . 128.50(10) yes
C(1) N(1) C(4) . 116.8(2) yes
C(1) C(2) C(3) . 117.3(2) yes
C(3) N(2) C(4) . 116.4(2) yes
C(4) N(2) Zn(1) 2 116.20(10) yes
N(1) C(4) C(4) 2 117.8(2) yes
O(5) S(1) O(6) . 110.50(10) yes
O(6) S(1) O(7) . 106.40(10) yes
O(6) S(1) O(8) . 110.80(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) O(1) . . 2.105(2) yes
Zn(1) O(3) . . 2.104(2) yes
Zn(1) N(1) . . 2.197(2) yes
N(1) C(1) . . 1.338(3) yes
C(1) C(2) . . 1.371(3) yes
C(3) N(2) . . 1.337(3) yes
C(4) C(4) . 2 1.482(4) yes
S(1) O(6) . . 1.489(2) yes
S(1) O(8) . . 1.466(2) yes
Zn(1) O(2) . . 2.042(2) yes
Zn(1) O(4) . . 2.143(2) yes
Zn(1) N(2) . 2 2.199(2) yes
N(1) C(4) . . 1.335(3) yes
C(2) C(3) . . 1.382(3) yes
N(2) C(4) . . 1.320(2) yes
S(1) O(5) . . 1.475(2) yes
S(1) O(7) . . 1.485(2) yes
