Vapochemically and mechanochemically reversible polymerization/depolymerization of S-Fe-Cu carbonyl clusters
Chien-Nan Lin; Wei-Ting Jhu; Minghuey Shieh; Chem.Commun. 50 (2014) 1134–; doi:10.1039/c3cc48303g

data_7110341
_publ_section_title
;
 Vapochemically and mechanochemically reversible
 polymerization/depolymerization of S-Fe-Cu carbonyl clusters
;
_journal_name_full               Chem.Commun.
_journal_page_first              1134
_journal_paper_doi               10.1039/c3cc48303g
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C36 H25 Cu2 Fe3 N O9 P2 S'
_chemical_formula_sum            'C36 H25 Cu2 Fe3 N O9 P2 S'
_chemical_formula_weight         1004.20
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.9240(10)
_cell_angle_beta                 73.6060(10)
_cell_angle_gamma                77.9750(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4929(6)
_cell_length_b                   12.3565(6)
_cell_length_c                   15.8187(8)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     1983.86(17)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0421
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12650
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  0.3912
_exptl_absorpt_correction_T_min  0.3150
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.672
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.231
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.621
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         6884
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.621
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.046
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1099P)^2^+9.5008P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                5824
_reflns_number_total             6884
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48303g.txt
_cod_data_source_block           1
_cod_database_code               7110341