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_7008757
_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         'C28 H27 Br3 Cu2 N4 O4), 0.5(C H6 O2), H2 O'
_chemical_formula_sum            'C28.5 H31 Br3 Cu2 N4 O5.5'
_chemical_formula_weight         884.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 97.937(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.9213(12)
_cell_length_b                   11.4347(14)
_cell_length_c                   28.335(3)
_cell_measurement_reflns_used    1538
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.36
_cell_volume                     3183.7(6)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF 96 (Beurskens, 1996)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_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  0.0740
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            30108
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    5.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33227
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1748
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.797
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         7709
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0261P)^2^+9.6744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0968
_reflns_number_gt                5194
_reflns_number_total             7709
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b507068f.txt
_cod_data_source_block           3_0.5MeOH.H2O
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28.50 H31 Br3 Cu2 N4 O5.50'
_cod_database_code               7008757