New Phenoxido-Bridged Quasi-Tetrahedral and Rhomboidal [Cu4] Compounds Bearing μ4-Oxido or μ1,1-Azido Ligands: Synthesis, Chemical Reactivity, and Magnetic Studies
Mrinal Sarkar; Rodolphe Clérac; Corine Mathonière; Nigel G. R. Hearns; Valerio Bertolasi; Debashis Ray; Inorganic Chemistry 50 (2011) 3922–3933; doi:10.1021/ic102226j

data_4324943
_publ_contact_author_address
; Department of Chemistry 
 Indian Institute of Technology
 Kharagpur-721302
 India
;
_publ_contact_author_email       dray@chem.iitkgp.ernet.in
_publ_contact_author_fax         913222-255303
_publ_contact_author_name        ' Prof. Debashis Ray'
_publ_contact_author_phone       ' 03222-283324'
_publ_section_title
;
 New Phenoxido-Bridged Quasi-Tetrahedral and Rhomboidal [Cu4] Compounds
 Bearing \m4-Oxido or \m1,1-Azido Ligands: Synthesis, Chemical Reactivity,
 and Magnetic Studies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3922
_journal_page_last               3933
_journal_paper_doi               10.1021/ic102226j
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C42 H58 Cu4 Cl4 N4 O3'
_chemical_formula_sum            'C42 H58 Cl4 Cu4 N4 O3'
_chemical_formula_weight         1062.94
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.6302(5)
_cell_length_b                   12.6302(5)
_cell_length_c                   28.8439(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4601.2(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker-APEX-2 CCD area detector'
_diffrn_measurement_method       hemisphere
_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  0.0325
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            28248
_diffrn_reflns_theta_full        32.88
_diffrn_reflns_theta_max         32.88
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    2.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.028
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.844
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         4129
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.844
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0488
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                2702
_reflns_number_total             4129
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic102226j_si_001_3.cif
_cod_data_source_block           dr001_0m-769536
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constr.' was replaced with the
value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_original_formula_sum        'C42 H58 Cu4 Cl4 N4 O3'
_cod_database_code               4324943