Structural and Magnetic Studies on a Bromine-Bridged Copper(II) Dimer with 5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
M. Angustias Romero; Juan M. Salas; Miguel Quirós; M. Purificación Sánchez; José Romero; Daniel Martín; Inorganic Chemistry 33 (1994) 5477–5481; doi:10.1021/ic00102a021

data_4331422
_publ_section_title
;
 Structural and Magnetic Studies on a Bromine-Bridged Copper(II) Dimer
 with 5,7-Dimethyl[1,2,4]triazolo[1,5-a]pyrimidine
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5477
_journal_page_last               5481
_journal_paper_doi               10.1021/ic00102a021
_journal_volume                  33
_journal_year                    1994
_chemical_formula_sum            'C28 H36 Br4 Cu2 N16 O2'
_chemical_formula_weight         1075.4
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.01(3)
_cell_angle_beta                 60.17(3)
_cell_angle_gamma                79.61(4)
_cell_formula_units_Z            1
_cell_length_a                   9.614(4)
_cell_length_b                   12.370(6)
_cell_length_c                   9.645(4)
_cell_measurement_temperature    291(2)
_cell_volume                     937.1(8)
_diffrn_measurement_device_type  'Stoe Siemens AED-2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            8100
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    5.451
_exptl_absorpt_correction_T_max  0.46
_exptl_absorpt_correction_T_min  0.25
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.906
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             530
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.02
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.46
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_reflns         2118
_refine_ls_R_factor_all          0.109
_refine_ls_R_factor_gt           0.053
_refine_ls_shift/su_max          1.958
_refine_ls_shift/su_mean         0.094
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[\s^2^(Fo^2^)+0.04(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.066
_reflns_number_gt                2118
_reflns_number_total             4077
_reflns_threshold_expression     >2.5sigma(I)
_cod_data_source_file            cudimero.cif
_cod_data_source_block           cudimerodmtp
_cod_original_cell_volume        937.1(7)
_cod_database_code               4331422