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_7002379
_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_moiety
;
C48 H48 Cl2 Cu4 N20 O12, 2(Cl O4)
;
_chemical_formula_sum            'C48 H48 Cl4 Cu4 N20 O20'
_chemical_formula_weight         1621.02
_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                 102.945(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.5094(9)
_cell_length_b                   12.7620(9)
_cell_length_c                   23.3858(15)
_cell_measurement_reflns_used    5474
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.31
_cell_volume                     3638.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      123(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_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  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22896
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    1.377
_exptl_absorpt_correction_T_max  0.7246
_exptl_absorpt_correction_T_min  0.5638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         0.799
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8799
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.122
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0555
_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^)+(0.0724P)^2^+1.3689P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1374
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                5699
_reflns_number_total             8799
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            b908823g.txt
_cod_data_source_block           matrixm
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7002379