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_4504473
_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_moiety         'C22 H16 Co N6 O4 S2, 2(C5 H4 N O)'
_chemical_formula_sum            'C32 H24 Co N8 O6 S2'
_chemical_formula_weight         739.64
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 99.075(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.3084(3)
_cell_length_b                   13.7082(6)
_cell_length_c                   18.1822(8)
_cell_measurement_reflns_used    7570
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.01
_cell_measurement_theta_min      2.97
_cell_volume                     1552.66(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63629
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         36.41
_diffrn_reflns_theta_min         2.71
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.748
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker, SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         7218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0319
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0507P)^2^+0.2516P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0902
_reflns_number_gt                5958
_reflns_number_total             7218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            complex1.cg060762r.cif
_cod_data_source_block           x80270
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4504473