Linear or Cyclic Clusters of Cu(II) with a Hierarchical Relationship.
Craig, Gavin A.; Schütze, Mike; Aguilà, David; Roubeau, Olivier; Ribas-Ariño, Jordi; Vela, Sergi; Teat, Simon J.; Aromí, Guillem; Inorganic chemistry 53 (2014) 3290–; doi:10.1021/ic402647t

data_4338017
_publ_section_title
;
 Linear or Cyclic Clusters of Cu(II) with a Hierarchical Relationship.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3290
_journal_paper_doi               10.1021/ic402647t
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety
'C216 H146 Cu16 N46 O20, 5.5(C5 H5 N), 2(C H4 O), H2 O'
_chemical_formula_sum            'C245.5 H183.5 Cu16 N51.5 O23'
_chemical_formula_weight         5239.57
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 117.881(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   40.052(6)
_cell_length_b                   41.569(6)
_cell_length_c                   40.712(6)
_cell_measurement_reflns_used    2070
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.01
_cell_measurement_theta_min      2.29
_cell_volume                     59914(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX 2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX II QUAZAR'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'multilayer monochromator ImuS'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1729
_diffrn_reflns_av_unetI/netI     0.1505
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            95219
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        18.000
_diffrn_reflns_theta_max         17.839
_diffrn_reflns_theta_min         0.755
_exptl_absorpt_coefficient_mu    1.169
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_description       plate
_exptl_crystal_F_000             21320
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.060
_platon_squeeze_details
;
;
_refine_diff_density_max         0.822
_refine_diff_density_min         -0.579
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.896
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1670
_refine_ls_number_reflns         20047
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.896
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0667
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0765P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1517
_refine_ls_wR_factor_ref         0.1697
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10850
_reflns_number_total             20047
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402647t_si_005.cif
_cod_data_source_block           311M12Giso
_cod_depositor_comments
'Adding full bibliography for 4338014--4338017.cif.'
_cod_original_formula_sum        'C245.50 H183.50 Cu16 N51.50 O23'
_cod_database_code               4338017
_shelx_estimated_absorpt_t_min   0.826
_shelx_estimated_absorpt_t_max   0.933
_shelxl_version_number           2013-3