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_4312289
_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            'C44 H56 Cu2 N4 O4'
_chemical_formula_weight         832.01
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 96.656(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.618(3)
_cell_length_b                   12.092(2)
_cell_length_c                   23.066(5)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.62
_cell_measurement_theta_min      5.01
_cell_volume                     4049.7(14)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0108
_diffrn_reflns_av_sigmaI/netI    0.0249
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            5979
_diffrn_reflns_theta_full        57.50
_diffrn_reflns_theta_max         57.50
_diffrn_reflns_theta_min         3.41
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.6940
_exptl_absorpt_correction_T_min  0.4507
_exptl_absorpt_correction_type   integration
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1752
_refine_diff_density_max         4.156
_refine_diff_density_min         -1.237
_refine_diff_density_rms         0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         5534
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1941P)^2^+1.7480P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2403
_refine_ls_wR_factor_ref         0.2586
_reflns_number_gt                4487
_reflns_number_total             5534
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic049271rsi20040604_114024_1.cif
_cod_data_source_block           compound1
_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_cell_volume        4050.0(13)
_cod_database_code               4312289