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_4338015
_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
'C92 H52 Cu7 N20 O8, 2(C16 H36 N), 2(C5 H5 N)'
_chemical_formula_sum            'C134 H134 Cu7 N24 O8'
_chemical_formula_weight         2653.42
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
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_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   32.334(2)
_cell_length_c                   11.8948(5)
_cell_measurement_reflns_used    3689
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.68
_cell_measurement_theta_min      2.30
_cell_volume                     7077.4(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_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  0.0800
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            26345
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        18.850
_diffrn_reflns_theta_max         18.908
_diffrn_reflns_theta_min         1.260
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.635
_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    1.245
_exptl_crystal_description       block
_exptl_crystal_F_000             2746
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_platon_squeeze_details
;
;
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.111
_refine_ls_abs_structure_details
;
 Flack x determined using 1437 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.058(13)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5583
_refine_ls_number_restraints     118
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0946
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1942P)^2^+5.1170P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2574
_refine_ls_wR_factor_ref         0.2823
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3926
_reflns_number_total             5583
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402647t_si_002.cif
_cod_data_source_block           279M11G
_cod_depositor_comments
'Adding full bibliography for 4338014--4338017.cif.'
_cod_database_code               4338015
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.853
_shelxl_version_number           2013-3
_shelx_res_checksum              34400
_shelx_hkl_checksum              32700