A [2 x 2] nickel(ii) grid and a copper(ii) square result from differing binding modes of a pyrazine-based diamide ligand.
Klingele, Julia; Boas, John F.; Pilbrow, John R.; Moubaraki, Boujemaa; Murray, Keith S.; Berry, Kevin J.; Hunter, Keith A.; Jameson, Geoffrey B.; Boyd, Peter D. W.; Brooker, Sally; Dalton transactions (Cambridge, England : 2003)  (2007) 633–645; doi:10.1039/b614796h

data_7005019
_publ_section_title
;
 A [2 x 2] nickel(ii) grid and a copper(ii) square result from
 differing binding modes of a pyrazine-based diamide ligand.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              633
_journal_page_last               645
_journal_paper_doi               10.1039/b614796h
_journal_year                    2007
_chemical_formula_sum            'C80 H78 B2 F8 N24 Ni4 O8'
_chemical_formula_weight         2494.27
_chemical_name_systematic
;
?
;
_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                108.8230(10)
_cell_angle_beta                 103.0400(10)
_cell_angle_gamma                90.7210(10)
_cell_formula_units_Z            4
_cell_length_a                   21.7134(3)
_cell_length_b                   21.8434(3)
_cell_length_c                   26.24680(10)
_cell_measurement_reflns_used    6588
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.72
_cell_volume                     11429.8(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker SMART 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  0.0996
_diffrn_reflns_av_sigmaI/netI    0.1778
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            38305
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   'Semi-empirical (SADABS)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5136
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.746
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2270
_refine_ls_number_reflns         38305
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.746
_refine_ls_R_factor_all          0.1484
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.430
_refine_ls_shift/su_mean         0.014
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0775P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1392
_refine_ls_wR_factor_ref         0.1629
_reflns_number_gt                13885
_reflns_number_total             38305
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b614796h.txt
_cod_data_source_block           lgnio_nodisorder
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005019