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_2103679
_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       \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  .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/[\s^2^(Fo^2^)+(0.0538P)^2^+0.8570P] where P=(Fo^2^+2Fc^2^)/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