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_4338014
_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         'C165 H117 Cu11 N35 O12, 3(C5 H5 N)'
_chemical_formula_sum            'C180 H132 Cu11 N38 O12'
_chemical_formula_weight         3718.17
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.77
_cell_measurement_theta_min      3.04
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_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX II CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'Advanced Light Source station 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7749
_diffrn_reflns_av_R_equivalents  0.1382
_diffrn_reflns_av_unetI/netI     0.1532
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
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_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            49757
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        21.230
_diffrn_reflns_theta_max         21.228
_diffrn_reflns_theta_min         2.851
_exptl_absorpt_coefficient_mu    1.553
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.335
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS Bruker AXS Madison WI US'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.259
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_platon_squeeze_details
;
;
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_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         16627
_refine_ls_number_restraints     127
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1884
_refine_ls_R_factor_gt           0.1400
_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^)+(0.2100P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3481
_refine_ls_wR_factor_ref         0.3811
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_reflns_number_gt                8873
_reflns_number_total             16627
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic402647t_si_003.cif
_cod_data_source_block           gac334ciso
_cod_depositor_comments
'Adding full bibliography for 4338014--4338017.cif.'
_cod_original_cell_volume        9807(15)
_cod_database_code               4338014
_shelx_estimated_absorpt_t_min   0.653
_shelx_estimated_absorpt_t_max   0.726
_shelxl_version_number           2013-3