Bis[μ-2-(2,4-difluorophenyl)-1,3-bis(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-olato]dicopper(II) bis(perchlorate)
Luo, Zhi-Rong; Hu, Fei-Long; Zhuang, Yue; Yin, Xian-Hong; Wu, Qiao-Lan; Acta Crystallographica Section E 66 (2010) m391–; doi:10.1107/S1600536810008512

data_2225624
_publ_section_title
;
 Bis[\m-2-(2,4-difluorophenyl)-1,3-bis(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-olato]dicopper(II)
 bis(perchlorate)
;
_journal_coeditor_code           KP2237
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m391
_journal_paper_doi               10.1107/S1600536810008512
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cu2 (C13 H11 F2 N6 O)2] (Cl O4)2'
_chemical_formula_moiety         'C26 H22 Cu2 F4 N12 O2 2+, 2(Cl O4 -)'
_chemical_formula_sum            'C26 H22 Cl2 Cu2 F4 N12 O10'
_chemical_formula_weight         936.54
_chemical_name_systematic
;
Bis[\m-2-(2,4-difluorophenyl)-1,3-bis(1<i>H</i>-1,2,4-triazol-1-yl)propan-2-
olato]dicopper(II) bis(perchlorate)
;
_space_group_IT_number           58
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.4464(18)
_cell_length_b                   7.9532(10)
_cell_length_c                   14.2407(15)
_cell_measurement_reflns_used    3901
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.924
_cell_measurement_theta_min      2.561
_cell_volume                     1749.4(4)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7867
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.95
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_T_max  0.5720
_exptl_absorpt_correction_T_min  0.5343
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.43
_refine_diff_density_max         0.546
_refine_diff_density_min         -0.483
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1618
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0552P)^2^+3.7317P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                1169
_reflns_number_total             1618
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            kp2237.cif
_cod_data_source_block           I
_cod_database_code               2225624
_cod_database_fobs_code          2225624