Self-triggered conformations of disulfide ensembles in coordination polymers with multiple metal clusters
Tseng, Tien-Wen; Luo, Tzuoo-Tsair; Shih, Ying-Ru; Shen, Jing-Wen; Lee, Li-Wei; Chiang, Ming-Hsi; Lu, Kuang-Lieh; CrystEngComm 17 (2015) 2847–; doi:10.1039/C4CE02421D

data_7219717
_publ_section_title
;
 Self-triggered conformations of disulfide ensembles in coordination
 polymers with multiple metal clusters
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2847
_journal_paper_doi               10.1039/C4CE02421D
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C28 H34 Mn2 N4 O15 S4'
_chemical_formula_sum            'C28 H34 Mn2 N4 O15 S4'
_chemical_formula_weight         904.71
_chemical_name_common            i14732
_chemical_name_systematic        'Compound 5'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_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
_audit_update_record
;
2015-02-07 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.00(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.739(5)
_cell_length_b                   16.038(3)
_cell_length_c                   9.7046(19)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3530.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            28839
_diffrn_reflns_theta_full        27.10
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    1.028
_exptl_absorpt_correction_T_max  0.8865
_exptl_absorpt_correction_T_min  0.7758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.702
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3905
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0396P)^2^+15.2863P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0990
_reflns_number_gt                3309
_reflns_number_total             3905
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce02421d2.cif
_cod_data_source_block           i14732
_cod_depositor_comments
'Adding full bibliography for 7219713--7219717.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7219717