A magnetically highly frustrated Cu(II)27 coordination cluster containing a Cu18 folded-sheet motif.
Kühne, Irina A; Kostakis, George E.; Anson, Christopher E.; Powell, Annie K.; Chemical communications (Cambridge, England) 51 (2015) 2702–2705; doi:10.1039/c4cc09469g

data_7116235
_publ_section_title
;
 A magnetically highly frustrated Cu(II)27 coordination cluster containing
 a Cu18 folded-sheet motif.
;
_journal_issue                   13
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2702
_journal_page_last               2705
_journal_paper_doi               10.1039/c4cc09469g
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety
'C94 H136 Cu27 N18 O85, 2(NO3), 2(H2 O), 11(C H4 O)'
_chemical_formula_sum            'C105 H184 Cu27 N20 O104'
_chemical_formula_weight         5106.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2014-11-26 deposited with the CCDC.
2015-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.116(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   31.939(3)
_cell_length_b                   18.8704(16)
_cell_length_c                   32.730(3)
_cell_measurement_reflns_used    9115
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      31.63
_cell_measurement_theta_min      2.65
_cell_volume                     17558(3)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Apex2 (Bruker AXS Inc., 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector, \w-scans'
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.80000
_diffrn_reflns_av_R_equivalents  0.0595
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            194764
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         31.757
_diffrn_reflns_theta_min         2.655
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    4.581
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.545
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2.10 (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_description       block
_exptl_crystal_F_000             10276
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_platon_squeeze_details
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         1.859
_refine_diff_density_min         -1.083
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2235
_refine_ls_number_reflns         39592
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0507
_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^)+(0.0727P)^2^+38.0415P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1390
_refine_ls_wR_factor_ref         0.1490
_reflns_Friedel_coverage         0.000
_reflns_number_gt                32060
_reflns_number_total             39592
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c4cc09469g2.cif
_cod_data_source_block           ik450_5_sq
_cod_depositor_comments          'Adding full bibliography for 7116235.cif.'
_cod_database_code               7116235
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.493
_shelx_estimated_absorpt_t_max   0.609
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              50343
_shelx_fab_checksum              97315