#------------------------------------------------------------------------------
#$Date: 2016-02-20 01:53:41 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/36/2103679.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_2103679
loop_
_publ_author_name
'Yasui, Masanori'
'Ishikawa, Yoshimitsu'
'Akiyama, Naoya'
'Ishida, Takayuki'
'Nogami, Takashi'
'Iwasaki, Fujiko'
_publ_section_title
;
 Dipyrimidine--copper(II) dinitrate complexes showing magnetic
 interactions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              288
_journal_page_last               295
_journal_paper_doi               10.1107/S0108768101002737
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         Cu(II)(C4H4N2)(H2O)2(NO3)2
_chemical_formula_sum            'C4 H8 Cu N4 O8'
_chemical_formula_weight         303.68
_chemical_name_common            diaquadinitratodipyrimidinecopper(II)
_chemical_name_systematic
;
catena-diaquadinitrato-[m-pyrimidine-N1:N1]-copper(II)
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.99(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.408(8)
_cell_length_b                   11.511(9)
_cell_length_c                   7.518(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      16.7
_cell_measurement_theta_min      12.6
_cell_volume                     973.3(16)
_computing_cell_refinement       'AFC Control Software (Rigaku, 1994)'
_computing_data_collection       'AFC Control Software (Rigaku, 1994)'
_computing_data_reduction
'TEXSAN, (Molecular Science Corporation, 1992)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1972)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF92 (Beurskens et al., 1992)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full .474
_diffrn_measured_fraction_theta_max .474
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0596
_diffrn_reflns_av_sigmaI/netI    .0141
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1162
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        6.68
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.289
_exptl_absorpt_correction_T_max  .544
_exptl_absorpt_correction_T_min  .323
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             612.00
_exptl_crystal_size_max          .400
_exptl_crystal_size_mid          .400
_exptl_crystal_size_min          .300
_refine_diff_density_max         .612
_refine_diff_density_min         -.866
_refine_ls_extinction_coef       .104(4)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1113
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          .0292
_refine_ls_R_factor_gt           .0285
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0538P)²+0.8570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0821
_reflns_number_gt                1076
_reflns_number_total             1113
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            oa0034.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+0.8570P] 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^)+(0.0538P)^2^+0.8570P] 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        973.2(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2103679
_cod_database_fobs_code          2103679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z+1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z+1/2'
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_type_symbol
Cu1 .2500 .2500 .0000 .0167(2) Uani d S 1 Cu
O1 .30255(14) .12893(12) .2740(2) .0314(4) Uani d . 1 O
O2 .3659(2) .26462(14) .4942(3) .0360(5) Uani d . 1 O
O3 .36386(14) .08531(12) .58062(19) .0296(4) Uani d . 1 O
O4 .34933(12) .13604(12) -.0687(2) .0230(3) Uani d . 1 O
N1 .34458(13) .16213(14) .4501(2) .0216(4) Uani d . 1 N
N2 .39930(12) .34724(12) .1354(2) .0181(3) Uani d . 1 N
C1 .5000 .2939(2) .2500 .0185(5) Uani d S 1 C
C2 .40005(15) .46374(15) .1327(3) .0221(4) Uani d . 1 C
C3 .5000 .5262(2) .2500 .0256(6) Uani d S 1 C
H1 .5000 .207(5) .2500 .050(12) Uiso d S 1 H
H2 .331(3) .502(2) .053(4) .032(6) Uiso d . 1 H
H3 .5000 .600(3) .2500 .021(8) Uiso d S 1 H
H41 .354(2) .068(2) -.029(4) .026(6) Uiso d . 1 H
H42 .349(3) .132(3) -.172(6) .054(9) Uiso d . 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
Cu1 .0145(3) .0156(3) .0177(3) -.00128(8) .00465(16) -.00171(8)
O1 .0463(9) .0278(7) .0180(6) -.0053(6) .0116(6) -.0017(5)
O2 .0496(12) .0237(8) .0392(10) -.0115(7) .0232(9) -.0092(6)
O3 .0395(8) .0277(7) .0195(6) -.0011(6) .0105(6) .0032(5)
O4 .0287(7) .0213(7) .0214(7) .0007(5) .0130(5) -.0018(5)
N1 .0232(7) .0226(8) .0208(7) -.0029(6) .0112(6) -.0012(6)
N2 .0165(7) .0179(7) .0181(7) .0001(5) .0055(6) -.0002(5)
C1 .0185(11) .0171(12) .0184(11) .000 .0064(9) .000
C2 .0193(8) .0189(8) .0243(9) .0023(6) .0054(7) .0021(6)
C3 .0239(12) .0164(12) .0303(14) .000 .0053(11) .000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu .3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 '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
O1 Cu1 O1 . 7 180.0 yes
O1 Cu1 O4 . . 82.22(8) yes
O1 Cu1 O4 . 7 97.78(9) yes
O1 Cu1 O4 7 . 97.78(8) no
O1 Cu1 O4 7 7 82.22(8) no
O1 Cu1 N2 . . 91.78(8) yes
O1 Cu1 N2 . 7 88.22(8) yes
O1 Cu1 N2 7 7 91.78(8) no
O1 Cu1 N2 7 . 88.22(8) no
O4 Cu1 O4 . 7 180.0 yes
O4 Cu1 N2 . . 87.71(8) yes
O4 Cu1 N2 . 7 92.29(8) yes
O4 Cu1 N2 7 7 87.71(8) no
O4 Cu1 N2 7 . 92.29(8) no
N2 Cu1 N2 . 7 180.0 yes
Cu1 O1 N1 . . 125.60(13) yes
O1 N1 O2 . . 121.54(17) yes
O1 N1 O3 . . 117.46(17) yes
O2 N1 O3 . . 121.00(18) yes
C1 N2 C2 . . 117.43(16) no
Cu1 N2 C1 . . 118.55(14) no
Cu1 N2 C2 . . 123.64(12) no
N2 C1 N2 . 2_655 125.0(2) no
N2 C2 C3 . . 121.41(17) no
C2 C3 C2 . 2_655 117.2(2) no
Cu1 O4 H41 . . 118.3(18) no
Cu1 O4 H42 . . 124(2) no
H41 O4 H42 . . 106(3) no
N2 C1 H1 2_655 . 117.49(11) no
N2 C1 H1 . . 117.49(12) no
N2 C2 H2 . . 118.6(17) no
C3 C2 H2 . . 120.0(17) no
C2 C3 H3 . . 121.38(12) no
C2 C3 H3 2_655 . 121.38(12) 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
Cu1 O1 7 2.340(2) no
Cu1 O1 . 2.340(2) yes
Cu1 O4 7 2.0109(16) no
Cu1 O4 . 2.0109(16) yes
Cu1 N2 7 2.0315(18) no
Cu1 N2 . 2.0315(18) yes
O1 N1 . 1.260(2) yes
O2 N1 . 1.224(2) yes
O3 N1 . 1.266(2) yes
N2 C1 . 1.331(2) no
N2 C2 . 1.341(2) no
C1 N2 2_655 1.331(2) no
C2 C3 . 1.382(2) no
C3 C2 2_655 1.382(2) no
O4 H41 . .83(3) no
O4 H42 . .78(4) no
C1 H1 . 1.00(5) no
C2 H2 . .93(3) no
C3 H3 . .85(4) no
