Saddling up copper - new twists on a metallo-wheel.
Zarrabi, Niloofar; Hayward, John J.; Clegg, William; Pilkington, Melanie; Dalton transactions (Cambridge, England : 2003) 43 (2014) 2352–2355; doi:10.1039/c3dt53267d

data_7028753
_publ_section_title
;
 Saddling up copper - new twists on a metallo-wheel.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2352
_journal_page_last               2355
_journal_paper_doi               10.1039/c3dt53267d
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety
;    
C42 H52 N14 O4, 3(C3 H7 NO), 3(H2 O)
;
_chemical_formula_sum            'C51 H79 N17 O10'
_chemical_formula_weight         1090.31
_chemical_name_common
;
N2,N2',N6,N6'-tetrakis(5-tert-butyl-1H pyrazol-3-yl)-
4,4'-bipyridine-2,2',6,6'-tetracarboxamide
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4186(11)
_cell_length_b                   32.397(2)
_cell_length_c                   10.5410(7)
_cell_measurement_reflns_used    9123
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.34
_cell_volume                     5948.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.848
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_Laue_measured_fraction_full 0.848
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            122649
_diffrn_reflns_point_group_measured_fraction_full 0.844
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.846
_diffrn_reflns_theta_min         1.717
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.7450
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_description       block
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.45
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details
;
 Flack x determined using 3955 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.4(2)
_refine_ls_extinction_coef       0.0029(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         9101
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0818
_refine_ls_shift/su_max          0.097
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1472P)^2^+9.9438P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2401
_refine_ls_wR_factor_ref         0.2439
_reflns_Friedel_coverage         0.880
_reflns_Friedel_fraction_full    0.840
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                8716
_reflns_number_total             9101
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c3dt53267d.txt
_cod_data_source_block           NILOO31JULY
_cod_original_cell_volume        5948.5(7)
_cod_database_code               7028753
_shelxl_version_number           2013-3
_shelx_res_checksum              69624
_shelx_hkl_checksum              41449