Ferro- and anti-ferromagnetically coupled tetracopper(II) 2 × 2 homoleptic rectangular grids supported by both μ-O and μ-(N-N) bridges derived from a new pyrazole based polydentate Schiff base ligand–magneto-structural correlations and DFT calculation
Roy, Somnath; Mandal, Tarak Nath; Barik, Anil Kumar; Gupta, Samik; Fallah, Mohamed Salah El; Tercero, Javier; Butcher, Ray J.; Kar, Susanta Kumar; Dalton Transactions  (2009) 8215–8226; doi:10.1039/b908823g

data_7002378
_publ_section_title
;
 Ferro- and anti-ferromagnetically coupled tetracopper(II) 2 \\times 2
 homoleptic rectangular grids supported by both \m-O and \m-(N-N)
 bridges derived from a new pyrazole based polydentate Schiff base
 ligand--magneto-structural correlations and DFT calculation
;
_journal_issue                   39
_journal_name_full               'Dalton Transactions'
_journal_page_first              8215
_journal_page_last               8226
_journal_paper_doi               10.1039/b908823g
_journal_year                    2009
_chemical_formula_sum            'C48 H64 Cu4 N24 O24'
_chemical_formula_weight         1615.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.072(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.6200(4)
_cell_length_b                   16.838(2)
_cell_length_c                   14.9610(5)
_cell_measurement_reflns_used    12370
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      32.5192
_cell_measurement_theta_min      4.5765
_cell_volume                     3166.7(4)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.5081
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f and \w 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  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0524
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27321
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.59
_diffrn_reflns_theta_min         4.59
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.425
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
(compiled Jan 10 2008,16:37:18)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             1656
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         10289
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.0663
_refine_ls_R_factor_gt           0.0358
_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^)+(0.0517P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                6730
_reflns_number_total             10289
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b908823g.txt
_cod_data_source_block           sksr27lt
_cod_original_cell_volume        3166.8(5)
_cod_database_code               7002378