Ferromagnetism in dinuclear copper(ii)-phenolate complexes with exogenous O-donor bridges: a comparative study
Fondo, Matilde; Ocampo, Noelia; García-Deibe, Ana M.; Corbella, Montserrat; Bermejo, Manuel R.; Sanmartín, Jesús; Dalton Transactions  (2005) 3785–; doi:10.1039/b507068f

data_7008756
_publ_section_title
;
 Ferromagnetism in dinuclear copper(ii)-phenolate complexes with
 exogenous O-donor bridges: a comparative study
;
_journal_issue                   23
_journal_name_full               'Dalton Transactions'
_journal_page_first              3785
_journal_paper_doi               10.1039/b507068f
_journal_year                    2005
_chemical_formula_moiety
'2(C27 H25 Br3 Cu2 N4 O3), 2(C2 H3 N2), 2.25 (H2 O)'
_chemical_formula_sum            'C58 H64.5 Br6 Cu4 N10 O10.25'
_chemical_formula_weight         1797.78
_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_creation_method           SHELXL-97
_cell_angle_alpha                85.798(2)
_cell_angle_beta                 80.565(2)
_cell_angle_gamma                77.818(2)
_cell_formula_units_Z            2
_cell_length_a                   12.6006(14)
_cell_length_b                   16.1358(18)
_cell_length_c                   16.2462(18)
_cell_measurement_reflns_used    2996
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      55.37
_cell_measurement_theta_min      4.51
_cell_volume                     3182.6(6)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Saint'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare, 1993)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Smart-CCD-1000 BRUKER'
_diffrn_measurement_method       '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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0552
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39645
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    5.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.539214
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.873
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1772
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.892
_refine_diff_density_min         -0.763
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     824
_refine_ls_number_reflns         15114
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0721
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0270P)^2^+3.3857P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0670
_refine_ls_wR_factor_ref         0.0786
_reflns_number_gt                10648
_reflns_number_total             15114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507068f.txt
_cod_data_source_block           2_MeCN.1.125H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7008756