Bi- and Trinuclear Copper(II) Complexes of a Sterically Constrained Phenol-Based Tetradentate Ligand: Syntheses, Structures, and Magnetic Studies
Suman Mukhopadhyay; Debdas Mandal; Pabitra Baran Chatterjee; Cédric Desplanches; Jean-Pascal Sutter; Ray J. Butcher; Muktimoy Chaudhury; Inorganic Chemistry 43 (2004) 8501–8509; doi:10.1021/ic049271r

data_4312290
_publ_section_title
;
 Bi- and Trinuclear Copper(II) Complexes of a Sterically Constrained
 Phenol-Based Tetradentate Ligand: Syntheses, Structures, and Magnetic
 Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8501
_journal_page_last               8509
_journal_paper_doi               10.1021/ic049271r
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C55 H73 Cl2 Cu3 N5 O6'
_chemical_formula_weight         1161.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   31.597(4)
_cell_length_b                   31.597(4)
_cell_length_c                   36.321(7)
_cell_measurement_temperature    293(2)
_cell_volume                     31404(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  '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  0.1342
_diffrn_reflns_av_sigmaI/netI    0.2223
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55791
_diffrn_reflns_theta_full        25.17
_diffrn_reflns_theta_max         25.17
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    1.024
_exptl_absorpt_correction_T_max  0.7502
_exptl_absorpt_correction_T_min  0.3167
_exptl_absorpt_correction_type   shelxa
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             10926
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       0.000022(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         12409
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.2364
_refine_ls_R_factor_gt           0.0670
_refine_ls_shift/su_max          0.106
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1140P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1725
_refine_ls_wR_factor_ref         0.2230
_reflns_number_gt                3302
_reflns_number_total             12409
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049271rsi20040604_114024_2.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Rhombohedral' changed to 'rhombohedral'
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      'R -3'
_cod_database_code               4312290