Imidazolate bridged Cu(II)-Cu(II) and Cu(II)-Zn(II) complexes of a terpyridinophane azamacrocycle: a solution and solid state study.
Verdejo, Begoña; Blasco, Salvador; García-España, Enrique; Lloret, Francisco; Gaviña, Pablo; Soriano, Conxa; Tatay, Sergio; Jiménez, Hermas R; Doménech, Antonio; Latorre, Julio; Dalton transactions (Cambridge, England : 2003)  (2007) 4726–4737; doi:10.1039/b708186c

data_7006007
_publ_section_title
;
 Imidazolate bridged Cu(II)-Cu(II) and Cu(II)-Zn(II) complexes of a
 terpyridinophane azamacrocycle: a solution and solid state study.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4726
_journal_page_last               4737
_journal_paper_doi               10.1039/b708186c
_journal_year                    2007
_chemical_formula_sum            'C32 H46 Br Cu2 F6 N10 O10 S2'
_chemical_formula_weight         1115.9
_chemical_name_common            tpyimi
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_date             2007-07-04T19:14:03-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                67.1910(11)
_cell_angle_beta                 81.0600(13)
_cell_angle_gamma                78.565(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8330(3)
_cell_length_b                   14.9500(5)
_cell_length_c                   18.2850(8)
_cell_measurement_reflns_used    5339
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     2173.34(14)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.102978
_diffrn_orient_matrix_UB_12      0.29768E-2
_diffrn_orient_matrix_UB_13      -0.318645E-1
_diffrn_orient_matrix_UB_21      -0.532883E-1
_diffrn_orient_matrix_UB_22      0.30141E-1
_diffrn_orient_matrix_UB_23      -0.503113E-1
_diffrn_orient_matrix_UB_31      0.1432E-3
_diffrn_orient_matrix_UB_32      0.668711E-1
_diffrn_orient_matrix_UB_33      0.7E-6
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13417
_diffrn_reflns_theta_full        27.39
_diffrn_reflns_theta_max         27.39
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    2.084
_exptl_absorpt_correction_T_max  0.8186
_exptl_absorpt_correction_T_min  0.8186
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1134
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.292
_refine_diff_density_min         -1.048
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0100(16)
_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_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.083
_refine_ls_shift/su_max          0.135
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1469P)^2^+2.2990P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2642
_reflns_number_gt                5355
_reflns_number_total             9320
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b708186c.txt
_cod_data_source_block           shelxl
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7006007