Metal clusters constructed by dihydrazide ligand: Synthesis, structure and magnetic properties
Dongcheng Liu; Zilu Chen; Wanyun Huang; Suni Qin; Liping Jiang; Suping Zhou; Fupei Liang; Inorganica Chimica Acta 400 (2013) 179–183; doi:

data_1516942
_publ_section_title
;
 Metal clusters constructed by dihydrazide ligand: Synthesis, structure
 and magnetic properties
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              179
_journal_page_last               183
_journal_volume                  400
_journal_year                    2013
_chemical_formula_moiety         'C92 H76 Co5 N20 O12'
_chemical_formula_sum            'C92 H76 Co5 N20 O12'
_chemical_formula_weight         1948.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.2040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   18.2086(3)
_cell_length_b                   16.0597(2)
_cell_length_c                   19.7080(3)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    185(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      2.54
_cell_volume                     5747.60(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      185(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            46940
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.763
_exptl_absorpt_correction_T_max  0.5567
_exptl_absorpt_correction_T_min  0.4956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1998.0
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.053
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         10193
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                5870
_reflns_number_total             10193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-400-179-183-2.cif
_cod_data_source_block           co
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1516942