A series of metal‒organic coordination polymers assembled with disulfide ligand involving in situ cleavage of S‒S under co-ligand intervention
Zhang, Ya-Nan; Wang, Yao-Yu; Hou, Lei; Liu, Ping; Liu, Jian-Qiang; Shi, Qi-Zhen; CrystEngComm 12 (2010) 3840–; doi:10.1039/c005228k

data_7238312
_publ_section_title
;
 A series of metal--organic coordination polymers assembled with disulfide
 ligand involving in situ cleavage of S--S under co-ligand intervention
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3840
_journal_paper_doi               10.1039/c005228k
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C24 H20.40 Cd N4 O6.20 S2'
_chemical_formula_sum            'C24 H20.4 Cd N4 O6.2 S2'
_chemical_formula_weight         640.56
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.511(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.202(7)
_cell_length_b                   22.691(10)
_cell_length_c                   16.772(10)
_cell_measurement_reflns_used    1625
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.190
_cell_measurement_theta_min      2.237
_cell_volume                     5610(5)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       \w
_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  0.0939
_diffrn_reflns_av_sigmaI/netI    0.1445
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14142
_diffrn_reflns_theta_full        25.78
_diffrn_reflns_theta_max         25.78
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.971
_exptl_absorpt_correction_T_max  0.9351
_exptl_absorpt_correction_T_min  0.8680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2576
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.818
_refine_diff_density_min         -1.108
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5317
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.890
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0571
_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^)+(0.0884P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1478
_refine_ls_wR_factor_ref         0.1717
_reflns_number_gt                2538
_reflns_number_total             5317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c005228k.txt
_cod_data_source_block           81
_cod_original_cell_volume        5611(5)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C24 H20.40 Cd N4 O6.20 S2'
_cod_database_code               7238312