Diaquabis(nitrato-O)bis(4,7-dihydro-1,2,4-triazolo [1,5-a]pyrimidine-7-one-N^3^)copper(II).
Mohammad Abul-Haj; Miguel Quiros; Juan M. Salas; Acta Crystallographica Section E 59 (2003) m903–m905; doi:10.1107/S1600536803019974

data_1100148
_publ_section_title
;
Diaquabis(nitrato-O)bis(4,7-dihydro-1,2,4-triazolo
[1,5-a]pyrimidine-7-one-N^3^)copper(II).
;
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m903
_journal_page_last               m905
_journal_paper_doi               10.1107/S1600536803019974
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         'C10 H12 Cu N10 O10'
_chemical_formula_sum            'C10 H12 Cu N10 O10'
_chemical_formula_weight         495.84
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.4717(5)
_cell_length_b                   6.4247(2)
_cell_length_c                   18.4846(6)
_cell_measurement_reflns_used    40
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.6
_cell_measurement_theta_min      12.7
_cell_volume                     1718.63(10)
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'STOE STADI4 4-circle-diffractometer'
_diffrn_measurement_method
;
 Scan width (\w) = 1.05 - 1.25, scan ratio 2\q:\w = 1.00
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3096
_diffrn_reflns_theta_full        32.45
_diffrn_reflns_theta_max         32.45
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        4.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.7036
_exptl_absorpt_correction_T_min  0.5692
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'X-RED (Stoe, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       brick-shaped
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.383
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.941
_refine_diff_density_min         -0.654
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       0.0078(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_gt    1.113
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3092
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.088
_refine_ls_restrained_S_gt       1.113
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0570
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0650P)^2^+3.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1398
_refine_ls_wR_factor_ref         0.1658
_reflns_number_gt                2141
_reflns_number_total             3096
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             2202376
_cod_database_code               1100148