Aggregation of the metallocycles {Cu8} and {Cu20} using [Cu(bp)] units (H2bp = bis(2-hydroxybenzyl)amine): structures and magnetic properties.
Xu, Mei-Yu; Wang, Ya-Ting; Ni, Qing-Ling; Zhang, Zi-Hao; Wang, Xiu-Jian; Liang, Guang-Ming; Gui, Liu-Cheng; Dalton transactions (Cambridge, England : 2003) 45 (2016) 4993–4997; doi:10.1039/c6dt00174b

data_7038689
_publ_section_title
;
 Aggregation of the metallocycles {Cu8} and {Cu20} using [Cu(bp)] units
 (H2bp = bis(2-hydroxybenzyl)amine): structures and magnetic properties.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4993
_journal_page_last               4997
_journal_paper_doi               10.1039/c6dt00174b
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C56 H64 Cl4 Cu8 N4 O32'
_chemical_formula_weight         1955.23
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   26.0104(6)
_cell_length_b                   26.0104(6)
_cell_length_c                   14.1858(8)
_cell_measurement_temperature    293(2)
_cell_volume                     9597.3(6)
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies'
_computing_data_collection       'CrysAlisPro, Agilent Technologies'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  SuperNova
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_sigmaI/netI    0.1132
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24740
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    1.915
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.353
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3936
_refine_diff_density_max         1.135
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         8437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1893
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1746P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2679
_refine_ls_wR_factor_ref         0.3207
_reflns_number_gt                3953
_reflns_number_total             8437
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00174b1.cif
_cod_data_source_block           xmy-229-cu-000
_cod_depositor_comments
'Adding full bibliography for 7038688--7038689.cif.'
_cod_original_sg_symbol_H-M      'P41 21 2'
_cod_database_code               7038689