Guest Driven Structural Correlations in DPDS [Di(4-pyridyl)disulfide]-Based Coordination Polymers
Pinta, Noelia De la; Fidalgo, Luz; Madariaga, Gotzon; Lezama, Luis; Cortés, Roberto; Crystal Growth & Design 12 (2012) 5069–; doi:10.1021/cg3010135

data_4506885
_publ_section_title
;
 Guest Driven Structural Correlations in DPDS
 [Di(4-pyridyl)disulfide]-Based Coordination Polymers
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5069
_journal_paper_doi               10.1021/cg3010135
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C22 H16 Co N6 S6, 2(H O0.50), 2(H O0.50)'
_chemical_formula_sum            'C22 H20 Co N6 O2 S6'
_chemical_formula_weight         651.73
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           37
_symmetry_space_group_name_Hall  'C 2 -2c'
_symmetry_space_group_name_H-M   'C c c 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-20T20:15:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.946(8)
_cell_length_b                   20.218(7)
_cell_length_c                   10.911(3)
_cell_measurement_reflns_used    1255
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.01
_cell_volume                     3076(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.948
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11583
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         26
_diffrn_reflns_theta_min         2.58
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.8663
_exptl_absorpt_correction_T_min  0.7333
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.327
_exptl_crystal_size_min          0.125
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00(2)
_refine_ls_extinction_coef       0.0017(3)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.836
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2847
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      0.835
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0743
_reflns_number_gt                1573
_reflns_number_total             2847
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            cg3010135_si_001.cif
_cod_data_source_block           new
_cod_database_code               4506885