Copper(II) Complexes with New Polypodal Ligands Presenting Axial−Equatorial Phenoxo Bridges {2-[(Bis(2-pyridylmethyl)amino)methyl]-4-methylphenol, 2-[(Bis(2-pyridylmethyl)amino)methyl]-4-methyl-6-(methylthio)phenol}: Examples of Ferromagnetically Coupled Bi- and Trinuclear Copper(II) Complexes
Manzur, Jorge; Mora, Hector; Vega, Andrés; Spodine, Evgenia; Venegas-Yazigi, Diego; Garland, María Teresa; El Fallah, M. Salah; Escuer, Albert; Inorganic Chemistry 46 (2007) 6924–6932; doi:10.1021/ic700544b

data_4333295
_publ_section_title
;
 Copper(II) Complexes with New Polypodal Ligands Presenting
 Axial&#x2212;Equatorial Phenoxo Bridges
 {2-[(Bis(2-pyridylmethyl)amino)methyl]-4-methylphenol,
 2-[(Bis(2-pyridylmethyl)amino)methyl]-4-methyl-6-(methylthio)phenol}:&#x00A0;
 Examples of Ferromagnetically Coupled Bi- and Trinuclear Copper(II)
 Complexes
;
_journal_issue                   17
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6924
_journal_page_last               6932
_journal_paper_doi               10.1021/ic700544b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         'C40 H40 Cu2 N6 O2, 2(P F6)'
_chemical_formula_sum            'C40 H40 Cu2 F12 N6 O2 P2'
_chemical_formula_weight         1053.80
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 107.422(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2421(13)
_cell_length_b                   16.7619(19)
_cell_length_c                   11.9655(14)
_cell_measurement_reflns_used    2910
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      20.062
_cell_measurement_theta_min      2.159
_cell_volume                     2151.3(4)
_computing_cell_refinement       'SAINT-NT (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 2001)'
_computing_data_reduction        'SAINT-NT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL-NT (Bruker, 2000)'
_computing_publication_material  'SHELXTL-NT (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL-NT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL-NT (Bruker, 2000)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_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  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13278
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.8363
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(SADABS in SAINT-NT; Bruker, 1999)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             1068
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3815
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.7803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1200
_refine_ls_wR_factor_ref         0.1301
_reflns_number_gt                2917
_reflns_number_total             3815
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700544bsup1.cif
_cod_data_source_block           III
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4333295