Dicopper(II) complexes of a new pyrazolate-containing Schiff-base macrocycle and related acyclic ligand.
de Geest, Duncan J.; Noble, Andy; Moubaraki, Boujemaa; Murray, Keith S.; Larsen, David S.; Brooker, Sally; Dalton transactions (Cambridge, England : 2003)  (2007) 467–475; doi:10.1039/b614637f

data_7004997
_publ_section_title
;
 Dicopper(II) complexes of a new pyrazolate-containing Schiff-base
 macrocycle and related acyclic ligand.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              467
_journal_page_last               475
_journal_paper_doi               10.1039/b614637f
_journal_year                    2007
_chemical_formula_sum            'C25 H32 Cu2 N6 O8'
_chemical_formula_weight         671.65
_space_group_IT_number           2
_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_creation_method           SHELXL-97
_cell_angle_alpha                103.909(3)
_cell_angle_beta                 102.286(3)
_cell_angle_gamma                106.107(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7717(5)
_cell_length_b                   12.2099(8)
_cell_length_c                   14.7707(9)
_cell_measurement_temperature    89(2)
_cell_volume                     1407.49(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      89(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36609
_diffrn_reflns_theta_full        26.45
_diffrn_reflns_theta_max         26.45
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_T_max  0.9399
_exptl_absorpt_correction_T_min  0.8847
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             692
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         5771
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0237P)^2^+1.6969P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0704
_reflns_number_gt                4770
_reflns_number_total             5771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614637f.txt
_cod_data_source_block           an117
_cod_original_cell_volume        1407.49(15)
_cod_database_code               7004997