4,4‘-Dipyridyl-N,N‘-dioxide Complexes of Metal-Thiocyanate/Selenocyanate: π-Stacked Molecular Rods as Three-Dimensional Support for Two-Dimensional Polymeric Sheets and Intra/Interchain S···S Interaction Dependent Architecture of the (8) Synthon Driven Assembly of One-Dimensional Polymeric Chains
Jana, Atish Dipankar; Manna, Subal Chandra; Rosair, Georgina M.; Drew, Michael G. B.; Mostafa, Golam; Ray Chaudhuri, Nirmalendu; Crystal Growth & Design 7 (2007) 1365–; doi:10.1021/cg060762r

data_4504475
_publ_section_title
;
 4,4&#x2018;-Dipyridyl-N,N&#x2018;-dioxide Complexes of
 Metal-Thiocyanate/Selenocyanate:&#x00A0; \p-Stacked Molecular Rods as
 Three-Dimensional Support for Two-Dimensional Polymeric Sheets and
 Intra/Interchain S&#x00B7;&#x00B7;&#x00B7;S Interaction Dependent
 Architecture of the (8) Synthon Driven Assembly of One-Dimensional
 Polymeric Chains
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1365
_journal_paper_doi               10.1021/cg060762r
_journal_volume                  7
_journal_year                    2007
_chemical_formula_sum            'C12 H14 Co N4 O5 S2'
_chemical_formula_weight         417.32
_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                77.731(15)
_cell_angle_beta                 80.242(10)
_cell_angle_gamma                88.515(14)
_cell_formula_units_Z            2
_cell_length_a                   7.2846(9)
_cell_length_b                   9.820(2)
_cell_length_c                   12.0205(16)
_cell_measurement_temperature    150(2)
_cell_volume                     828.0(2)
_computing_cell_refinement       'Crysalis, Oxford Diffraction'
_computing_data_collection       'Crysalis, Oxford Diffraction'
_computing_data_reduction        'Crysalis, Oxford Diffraction'
_computing_molecular_graphics    PLATON(Spek,2004)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device       'Oxford Diffaction X-Calibur System'
_diffrn_measurement_method       '321 frames, counting time 10 s.'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0779
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5730
_diffrn_reflns_theta_full        30.16
_diffrn_reflns_theta_max         30.16
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    1.319
_exptl_absorpt_correction_T_max  1.391
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'ABSPACK, Oxford Diffraction Ltd'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             426
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.587
_refine_diff_density_min         -0.767
_refine_diff_density_rms         0.194
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4571
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.079
_refine_ls_R_factor_all          0.1116
_refine_ls_R_factor_gt           0.0809
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
_refine_ls_weighting_details 
  w=1/[\s^2^(Fo^2^)+(0.1220P)^2^+6.2079P] where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2521
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                3095
_reflns_number_total             4571
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            complex3.cg060762r.cif
_cod_data_source_block           472
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4504475