Self-Assembly, Structures, Magnetic Properties and Solution Behaviors of Six Mixed-Valence Cobalt Clusters
Li, Yunwu; Guo, Ling-Yu; Feng, Lei; Jaglicic, Zvonko; Zeng, Suyuan; Sun, Di; CrystEngComm  (2017) –; doi:10.1039/C7CE01375B

data_7229049
_publ_section_title
;
 Self-Assembly, Structures, Magnetic Properties and Solution Behaviors of
 Six Mixed-Valence Cobalt Clusters
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01375B
_journal_year                    2017
_chemical_formula_sum            'C30 H62 Co5 N16 O12'
_chemical_formula_weight         1133.60
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-04-24 deposited with the CCDC.
2017-09-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 120.7644(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.9823(4)
_cell_length_b                   31.2644(5)
_cell_length_c                   19.2712(4)
_cell_measurement_reflns_used    4166
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.448
_cell_measurement_theta_min      2.450
_cell_volume                     9827.5(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            21350
_diffrn_reflns_point_group_measured_fraction_full 0.619
_diffrn_reflns_point_group_measured_fraction_max 0.619
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.448
_exptl_absorpt_coefficient_mu    1.721
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       plate
_exptl_crystal_F_000             4680
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.7794
_exptl_transmission_factor_min   0.7794
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.080
_refine_ls_abs_structure_details
;
 Flack x determined using 1390 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1162
_refine_ls_number_reflns         10747
_refine_ls_number_restraints     104
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0447P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1010
_reflns_Friedel_coverage         0.240
_reflns_Friedel_fraction_full    0.240
_reflns_Friedel_fraction_max     0.240
_reflns_number_gt                7807
_reflns_number_total             10747
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01375b2.cif
_cod_data_source_block           p3
_cod_original_cell_volume        9827.5(3)
_cod_database_code               7229049
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.725
_shelx_estimated_absorpt_t_max   0.847
_shelx_res_checksum              21524
_shelx_fab_checksum              94552