Self assembled tetranuclear Cu(4)(ii), Ni(4)(ii) [2 ×2] square grids and a dicopper(ii) complex of heterocycle based polytopic ligands - Magnetic studies.
Mandal, Tarak Nath; Roy, Somnath; Konar, Saugata; Jana, Atanu; Ray, Sangita; Das, Kinsuk; Saha, Rajat; El Fallah, Mohamed Salah; Butcher, Ray J.; Chatterjee, Sudipta; Kar, Susanta Kumar; Dalton transactions (Cambridge, England : 2003) 40 (2011) 11866–11875; doi:10.1039/c1dt10813a

data_7017228
_publ_section_title
;
 Self assembled tetranuclear Cu(4)(ii), Ni(4)(ii) [2 \\times 2] square
 grids and a dicopper(ii) complex of heterocycle based polytopic ligands -
 Magnetic studies.
;
_journal_issue                   44
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11866
_journal_page_last               11875
_journal_paper_doi               10.1039/c1dt10813a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C64 H56 Cu4 N28 O4, 4(N O3)'
_chemical_formula_sum            'C64 H56 Cu4 N32 O16'
_chemical_formula_weight         1783.61
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 134.890(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.921(7)
_cell_length_b                   38.224(16)
_cell_length_c                   14.084(5)
_cell_measurement_reflns_used    22805
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.4
_cell_measurement_theta_min      1.1
_cell_volume                     7598(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WINGX V1.80.05'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0389
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            22805
_diffrn_reflns_theta_full        20.41
_diffrn_reflns_theta_max         20.41
_diffrn_reflns_theta_min         1.07
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             3632
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
;
_refine_diff_density_max         0.255
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.190
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         3741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.190
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0619
_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^)+(0.0000P)^2^+39.2710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                3032
_reflns_number_total             3741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10813a.txt
_cod_data_source_block           lkj_gm
_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.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-C 2yC'
_cod_original_sg_symbol_H-M      'C 2/C'
_cod_database_code               7017228