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_7038688
_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            'C286 H308 Cl4 Cu20 N20 O58'
_chemical_formula_weight         6366.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 101.13(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   43.225(9)
_cell_length_b                   18.130(4)
_cell_length_c                   44.879(9)
_cell_measurement_temperature    293(2)
_cell_volume                     34509(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      107(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  '1W1A, Beijing Synchrotron Radiation Facility'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.75
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            39947
_diffrn_reflns_theta_full        22.67
_diffrn_reflns_theta_max         22.67
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    1.299
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             13104
_platon_squeeze_details
;
;
_refine_diff_density_max         1.176
_refine_diff_density_min         -0.997
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    multi-scan
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1749
_refine_ls_number_reflns         21613
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1868P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2267
_refine_ls_wR_factor_ref         0.2546
_reflns_number_gt                14278
_reflns_number_total             21613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00174b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038688--7038689.cif.'
_cod_original_sg_symbol_H-M      C/2c
_cod_database_code               7038688