Targeted Ferromagnetic Coupling in a Trinuclear Copper(II) Complex: Analysis of the St=3/2 Spin Ground State
Thorsten Glaser; Maik Heidemeier; Stefan Grimme; Eckhard Bill; Inorganic Chemistry 43 (2004) 5192–5194; doi:10.1021/ic049252h

data_4311811
_publ_section_title
;
 Targeted Ferromagnetic Coupling in a Trinuclear Copper(II) Complex:
 Analysis of the St=3/2 Spin Ground State
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5192
_journal_page_last               5194
_journal_paper_doi               10.1021/ic049252h
_journal_volume                  43
_journal_year                    2004
_chemical_formula_structural     '[C45 H48 Cu3 N6 O6], (C H Cl3), 0.5 (C7 H8)'
_chemical_formula_sum            'C49.5 H53 Cl3 Cu3 N6 O6'
_chemical_formula_weight         1124.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 111.006(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.485(4)
_cell_length_b                   12.714(2)
_cell_length_c                   31.189(5)
_cell_measurement_reflns_used    900
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      1
_cell_volume                     9804(3)
_computing_cell_refinement       'SAINT (Bruker AXS, 2000)'
_computing_data_collection       'SMART (Bruker AXS, 2000)'
_computing_data_reduction        'SAINT,SADABS (Bruker AXS, 2000)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'CCD area detector'
_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  0.0719
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38477
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.509
_exptl_absorpt_correction_T_max  0.9284
_exptl_absorpt_correction_T_min  0.8166
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Corrections were done with the SADABS program, utilizing the none merged
 raw data obtained from the integration process. Integration and final cell
 refinement were done with SAINT.

 SADABS reports ratio of Tmin/Tmax =   0.714045

;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.524
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4624
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.407
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         8612
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.083
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_obs          0.0458
_refine_ls_shift/esd_max         0.007
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+17.6519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1266
_refine_ls_wR_factor_obs         0.1088
_reflns_number_observed          6387
_reflns_number_total             8646
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic049252hsi20040609_024914.cif
_cod_data_source_block           Glaser
_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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+17.6519P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0539P)^2^+17.6519P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        9804.6(25)
_cod_original_formula_sum        'C49.50 H53 Cl3 Cu3 N6 O6'
_cod_database_code               4311811