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_4350083
_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 Ho8 N52 O56'
_chemical_formula_weight         4259.08
_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_creation_method           SHELXL-2018/1
_audit_update_record
;
2019-03-21 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                   24.0051(9)
_cell_length_b                   17.2920(6)
_cell_length_c                   33.5961(8)
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    128(3)
_cell_measurement_theta_max      68.6650
_cell_measurement_theta_min      4.4800
_cell_volume                     13945.6(8)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      128(3)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0630
_diffrn_reflns_av_unetI/netI     0.0864
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            36043
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.248
_diffrn_reflns_theta_max         67.248
_diffrn_reflns_theta_min         3.683
_exptl_absorpt_coefficient_mu    12.529
_exptl_absorpt_correction_T_max  0.32467
_exptl_absorpt_correction_T_min  0.29617
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_description       block
_exptl_crystal_F_000             8120
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.303
_refine_diff_density_min         -1.563
_refine_diff_density_rms         0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12490
_refine_ls_number_restraints     3025
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.1243
_refine_ls_R_factor_gt           0.0787
_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^)+(0.0961P)^2^+50.2159P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1990
_refine_ls_wR_factor_ref         0.2185
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7443
_reflns_number_total             12490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9qi00661c2.cif
_cod_data_source_block           exp_9131_sq
_cod_database_code               4350083
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.474
_shelx_res_checksum              55805
_shelx_hkl_checksum              71496
_shelx_fab_checksum              36341