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_7017231
_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_sum            'C19 H24 Cu2 N10 O12'
_chemical_formula_weight         711.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.779(3)
_cell_angle_beta                 88.629(3)
_cell_angle_gamma                65.135(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8162(4)
_cell_length_b                   10.2990(5)
_cell_length_c                   16.3062(5)
_cell_measurement_reflns_used    10440
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      34.6732
_cell_measurement_theta_min      4.5424
_cell_volume                     1289.86(11)
_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 0.992
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Oxford Diffraction Gemini R'
_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  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22018
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         34.78
_diffrn_reflns_theta_min         4.55
_diffrn_standards_decay_%        <2%
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.733
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73843
_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            'deep green'
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular chunk'
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.852
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.965
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         10328
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0480P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                6972
_reflns_number_total             10328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10813a.txt
_cod_data_source_block           sksr32
_cod_original_cell_volume        1289.87(9)
_cod_database_code               7017231