Copper(II) assembling with bis(2-pyridylcarbonyl)amidate and N,N'-2,2-phenylenebis(oxamate).
Simões, Tatiana R G; Mambrini, Raquel V.; Reis, Daniella O.; Marinho, Maria V.; Ribeiro, Marcos A.; Pinheiro, Carlos B.; Ferrando-Soria, Jesús; Déniz, Mariadel; Ruiz-Pérez, Catalina; Cangussu, Danielle; Stumpf, Humberto O.; Lloret, Francesc; Julve, Miguel; Dalton transactions (Cambridge, England : 2003) 42 (2013) 5778–5795; doi:10.1039/c3dt32949f

data_7022748
_publ_section_title
;
 Copper(II) assembling with bis(2-pyridylcarbonyl)amidate and
 N,N'-2,2-phenylenebis(oxamate).
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5778
_journal_page_last               5795
_journal_paper_doi               10.1039/c3dt32949f
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C68 H44 Cu4 N16 O20, 6(H2 O)'
_chemical_formula_sum            'C68 H56 Cu4 N16 O26'
_chemical_formula_weight         1767.49
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2012-10-23T12:20:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                75.037(7)
_cell_angle_beta                 80.294(5)
_cell_angle_gamma                89.324(5)
_cell_formula_units_Z            1
_cell_length_a                   9.4297(4)
_cell_length_b                   11.2189(9)
_cell_length_c                   17.0787(13)
_cell_measurement_reflns_used    10230
_cell_measurement_temperature    260(2)
_cell_measurement_theta_max      29.6846
_cell_measurement_theta_min      2.7086
_cell_volume                     1719.6(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      260.00(14)
_diffrn_detector_area_resol_mean 10.4186
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0212853
_diffrn_orient_matrix_UB_12      -0.0622193
_diffrn_orient_matrix_UB_13      0.0075382
_diffrn_orient_matrix_UB_21      0.0048842
_diffrn_orient_matrix_UB_22      0.0030457
_diffrn_orient_matrix_UB_23      -0.0423764
_diffrn_orient_matrix_UB_31      0.0731646
_diffrn_orient_matrix_UB_32      0.0201745
_diffrn_orient_matrix_UB_33      -0.0071677
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.035
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61078
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.32
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.523
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.5032
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.022
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     531
_refine_ls_number_reflns         7869
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0388P)^2^+1.1694P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0914
_reflns_number_gt                6221
_reflns_number_total             7869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3dt32949f.txt
_cod_data_source_block           tmcuc_final
_cod_database_code               7022748