A Novel μ4-Oxo Bridged Copper Tetrahedron Derived by Self-Assembly: First Example of Double Helical Bis(Tridentate) Coordination of a Hexadentate Amine Phenol Ligand
Manindranath Bera; Wing Tak Wong; Guillem Aromi; Joan Ribas; Debashis Ray; Inorganic Chemistry 43 (2004) 4787–4789; doi:10.1021/ic049817+

data_4327436
_publ_contact_author
;
 Dr. Debashis Ray 
;
_publ_contact_author_email       dray@chem.iitkgp.ernet.in
_publ_section_title
;
 A Novel \m4-Oxo Bridged Copper Tetrahedron Derived by Self-Assembly:
 First Example of Double Helical Bis(Tridentate) Coordination of a
 Hexadentate Amine Phenol Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4787
_journal_page_last               4789
_journal_paper_doi               10.1021/ic049817+
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C44 H56 Cu4 N8 O5, 2(Cl O4) '
_chemical_formula_sum            'C44 H56 Cl2 Cu4 N8 O13'
_chemical_formula_weight         1230.06
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      72
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_audit_creation_date             'Tue Jan 27 16:32:12 2004'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.251(2)
_cell_length_b                   15.389(2)
_cell_length_c                   23.153(3)
_cell_measurement_reflns_used    16810
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.65
_cell_volume                     5434.0(12)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_structure_solution    'DIRDIF92-PATTY (Beurskens et al, 1992)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.95
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'Bruker SMART 1K CCD Detector'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       'Bruker SMART 1K CCD Detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.00
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16810
_diffrn_reflns_reduction_process SAINT
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.708
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2520.00
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.240
_refine_diff_density_max         3.76
_refine_diff_density_min         -1.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.535
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2023
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0965
_refine_ls_shift/su_max          0.0090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'calc w=1/[(\s)^2^(Fo)+0.0005(Fo)^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.1495
_reflns_number_gt                2023
_reflns_number_total             16810
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic0498172Bsi20040217_123807.cif
_cod_data_source_block           wt0723wa
_cod_original_cell_volume        5433(1)
_cod_original_sg_symbol_H-M      'I b a m '
_cod_original_formula_sum        'C44 H56 Cl2 Cu4 N8 O13 '
_cod_database_code               4327436