Changes in magnetic properties from solid state to solution in a trinuclear linear copper(ii) complex
Koval, Iryna A.; Akhideno, Hilda; Tanase, Stefania; Belle, Catherine; Duboc, Carole; Saint-Aman, Eric; Gamez, Patrick; Tooke, Duncan M.; Spek, Anthony L.; Pierre, Jean-Louis; Reedijk, Jan; New Journal of Chemistry 31 (2007) 512–; doi:10.1039/b618154f

data_7052142
_publ_section_title
;
 Changes in magnetic properties from solid state to solution in a
 trinuclear linear copper(ii) complex
;
_journal_issue                   4
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              512
_journal_paper_doi               10.1039/b618154f
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         'C44 H50 Cu3 N6 O6, 0.75(C H4 O), 2(B F4)'
_chemical_formula_sum            'C44.75 H53 B2 Cu3 F8 N6 O6.75'
_chemical_formula_weight         1147.17
_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                68.589(8)
_cell_angle_beta                 83.856(9)
_cell_angle_gamma                85.975(7)
_cell_formula_units_Z            1
_cell_length_a                   9.3629(13)
_cell_length_b                   10.7928(9)
_cell_length_c                   12.9505(16)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.123
_cell_measurement_theta_min      3.086
_cell_volume                     1210.7(3)
_computing_cell_refinement       'DIRAX (Duisenberg, 1992)'
_computing_data_collection       'Nonius Collect (Hooft, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29700
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            green-blue
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             587
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.845
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5520
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0312
_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^)+(0.0410P)^2^+1.2612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0864
_reflns_number_gt                4845
_reflns_number_total             5520
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b618154f.txt
_cod_data_source_block           s3484a
_cod_database_code               7052142