Synthesis, structure and characterization of Fe6 molecular clusters with peripheral sulfur atom-capped silver nanoparticles
Jiang, Guomin; Wang, Miao; Gu, Xuefang; Chen, Tingting; Shang, Yanfang; Tang, Yanfeng; Jiang, Guoqing; Shi, Yujun; CrystEngComm 16 (2014) 472–; doi:10.1039/c3ce41444b

data_7213786
_publ_section_title
;
 Synthesis, structure and characterization of Fe6 molecular clusters with
 peripheral sulfur atom-capped silver nanoparticles
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              472
_journal_paper_doi               10.1039/c3ce41444b
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety
'C94 H88 Fe6 N2 O26 S10,2(C H2 Cl2), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H98 Cl4 Fe6 N4 O26 S10'
_chemical_formula_weight         2569.32
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.10(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.134(4)
_cell_length_b                   12.902(3)
_cell_length_c                   22.579(5)
_cell_measurement_temperature    153(2)
_cell_volume                     5573(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      426(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0648
_diffrn_reflns_av_sigmaI/netI    0.0851
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            25470
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.7306
_exptl_absorpt_correction_T_min  0.5540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Higashi, T. (1995).'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2636
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.884
_refine_diff_density_min         -1.104
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     697
_refine_ls_number_reflns         10119
_refine_ls_number_restraints     883
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0856
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0826P)^2^+17.8026P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2021
_refine_ls_wR_factor_ref         0.2197
_reflns_number_gt                7937
_reflns_number_total             10119
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41444b.txt
_cod_data_source_block           jiang1
_cod_original_cell_volume        5573.0(19)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7213786