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_7219716
_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         'C114 H162 Mn6 N26 O52 S12'
_chemical_formula_sum            'C114 H162 Mn6 N26 O52 S12'
_chemical_formula_weight         3443.06
_chemical_name_common            a15483
_chemical_name_systematic        'Compound 4'
_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
_audit_update_record
;
2015-02-16 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.775(13)
_cell_angle_beta                 97.172(18)
_cell_angle_gamma                111.158(13)
_cell_formula_units_Z            1
_cell_length_a                   13.498(14)
_cell_length_b                   15.220(16)
_cell_length_c                   20.51(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     3891(7)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.1372
_diffrn_reflns_av_sigmaI/netI    0.3623
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            26220
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.00
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.9596
_exptl_absorpt_correction_T_min  0.7787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale brown'
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1786
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
In the new formula, this added solvent of 10DMF and 10H2O 
correspond with 500 electrons (the proposed amounts 
correspond to the results of EA and TGA measurements.), 
which is slightly less than the 720 total found by SQUEEZE. 
It would be attributed to the fact that this crystal can 
easily loss its guest molecules.
;
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         13508
_refine_ls_number_restraints     89
_refine_ls_restrained_S_all      0.918
_refine_ls_R_factor_all          0.2078
_refine_ls_R_factor_gt           0.0880
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1794
_refine_ls_wR_factor_ref         0.1978
_reflns_number_gt                3665
_reflns_number_total             13508
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4ce02421d2.cif
_cod_data_source_block           a15483
_cod_depositor_comments
'Adding full bibliography for 7219713--7219717.cif.'
_cod_database_code               7219716