Dipyrimidine–copper(II) dinitrate complexes showing magnetic interactions
Yasui, Masanori; Ishikawa, Yoshimitsu; Akiyama, Naoya; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko; Acta Crystallographica Section B 57 (2001) 288–295; doi:10.1107/S0108768101002737

data_2103680
_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)2(H2O)2(NO3)2
_chemical_formula_sum            'C8 H12 Cu N6 O8'
_chemical_formula_weight         383.78
_chemical_name_common            diaquadinitratodipyrimidinecopper(II)
_chemical_name_systematic
;
 diaquadinitratodipyrimidinecopper(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.324(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.1658(12)
_cell_length_b                   14.105(2)
_cell_length_c                   7.5358(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      17.2
_cell_volume                     694.1(2)
_computing_cell_refinement       'AFC Control Software Ver.5.3.1 (Rigaku, 1994)'
_computing_data_collection       'AFC Control Software Ver.5.3.1 (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    'SIR88 (Burla. et al. 1989)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full .960
_diffrn_measured_fraction_theta_max .960
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0427
_diffrn_reflns_av_sigmaI/netI    .0227
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1625
_diffrn_reflns_theta_full        26.94
_diffrn_reflns_theta_max         26.94
_diffrn_reflns_theta_min         2.89
_diffrn_standards_decay_%        2.95
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.630
_exptl_absorpt_correction_T_max  .734
_exptl_absorpt_correction_T_min  .612
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       prism
_exptl_crystal_F_000             390.00
_exptl_crystal_size_max          .300
_exptl_crystal_size_mid          .200
_exptl_crystal_size_min          .200
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.321
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    refined
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          .0603
_refine_ls_R_factor_gt           .0517
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+0.2222P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1480
_reflns_number_gt                1291
_reflns_number_total             1508
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            oa0034.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1118P)^2^+0.2222P] 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^)+(0.1118P)^2^+0.2222P] 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      'P 21/a'
_cod_database_code               2103680
_cod_database_fobs_code          2103680