A new family of {Co4Ln8} metallacrowns with a butterfly-shaped structure
Zhang, Hong-Gang; Du, Yu-Chang; Yang, Hua; Zhuang, Man-Yun; Li, Da-Cheng; Dou, Jian-Min; Inorganic Chemistry Frontiers 6 (2019) 1904–; doi:10.1039/C9QI00661C

data_4350081
_publ_section_title
;
 A new family of {Co4Ln8} metallacrowns with a butterfly-shaped structure
;
_journal_issue                   7
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1904
_journal_paper_doi               10.1039/C9QI00661C
_journal_volume                  6
_journal_year                    2019
_chemical_formula_sum            'C84 H70 Co4 Dy8 N52 O56'
_chemical_formula_weight         4239.64
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1zwn3m
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-04-01 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.688(3)
_cell_length_b                   17.7123(17)
_cell_length_c                   33.552(3)
_cell_measurement_reflns_used    3160
_cell_measurement_temperature    128(3)
_cell_measurement_theta_max      67.6690
_cell_measurement_theta_min      4.4570
_cell_volume                     14077(3)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      128(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'four-circle diffractometer'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1392
_diffrn_reflns_av_unetI/netI     0.1847
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23407
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        58.934
_diffrn_reflns_theta_max         58.934
_diffrn_reflns_theta_min         2.634
_exptl_absorpt_coefficient_mu    26.733
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       block
_exptl_crystal_F_000             8088
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.450
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         10046
_refine_ls_number_restraints     3056
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0979
_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^)+(0.0527P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1907
_refine_ls_wR_factor_ref         0.2322
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4891
_reflns_number_total             10046
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00661c2.cif
_cod_data_source_block           exp_8633_sq
_cod_database_code               4350081
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.224
_shelx_estimated_absorpt_t_max   0.256
_shelx_res_checksum              32995
_shelx_hkl_checksum              75132
_shelx_fab_checksum              56038