Synthesis, Crystal Structure, Magnetic Properties, and Theoretical Studies of [{Cu(mepirizole)Br}2(μ-OH)(μ-pz)] (Mepirizole = 4-Methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine; pz = Pyrazolate), a Novel μ-Pyrazolato-μ-Hydroxo-Dibridged Copper(II) Complex
Emilio Escrivà; Julia García-Lozano; José Martínez-Lillo; Hugo Nuñez; Juan Server-Carrió; Lucía Soto; Rosa Carrasco; Joan Cano; Inorganic Chemistry 42 (2003) 8328–8336; doi:10.1021/ic034126j

data_4312655
_publ_section_title
;
 Synthesis, Crystal Structure, Magnetic Properties, and Theoretical
 Studies of [{Cu(mepirizole)Br}2(\m-OH)(\m-pz)] (Mepirizole =
 4-Methoxy-2-(5-methoxy-3-methyl-1H-pyrazol-1-yl)-6-methylpyrimidine; pz =
 Pyrazolate), a Novel \m-Pyrazolato-\m-Hydroxo-Dibridged Copper(II)
 Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8328
_journal_page_last               8336
_journal_paper_doi               10.1021/ic034126j
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C25 H32 Br2 Cu2 N10 O5'
_chemical_formula_weight         839.51
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.250(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.618(2)
_cell_length_b                   15.369(3)
_cell_length_c                   16.071(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     3570.3(11)
_computing_cell_refinement       'CAD4 EXPRESS'
_computing_data_collection       'CAD4 EXPRESS'
_computing_data_reduction        'XRAY76 (Stewart, 1976)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'Omega-2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7952
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.476
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Walker et al., 1983)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.674
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7692
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0741
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1824
_reflns_number_gt                4633
_reflns_number_total             7692
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic034126jsi20030205_043131.cif
_cod_data_source_block           '[{Cu(mepirizole)Br}2(mu-OH)(mu-pz)]'
_cod_original_cell_volume        3570.3(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4312655