Construction of Cylindrical Nanotubular Materials by Self-Assembly of Co(NCS)2with Bent-Building Blocks Having Diimidazole Rings
Son, Seung Uk; Park, Kang Hyun; Kim, Bo Yun; Chung, Young Keun; Crystal Growth & Design 3 (2003) 507–; doi:10.1021/cg034010y

data_4505690
_publ_section_title
;
 Construction of Cylindrical Nanotubular Materials by Self-Assembly of
 Co(NCS)2with Bent-Building Blocks Having Diimidazole Rings
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              507
_journal_paper_doi               10.1021/cg034010y
_journal_volume                  3
_journal_year                    2003
_chemical_formula_sum            'C13 H10 Co0.5 N5 S'
_chemical_formula_weight         297.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           64
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2ac 2'
_symmetry_space_group_name_H-M   'C m c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.8680(10)
_cell_length_b                   18.6140(10)
_cell_length_c                   7.7940(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2592.2(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0729
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4690
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.861
_exptl_crystal_colour            'pale pink'
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1220
_refine_diff_density_max         0.563
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     95
_refine_ls_number_reflns         1482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0989P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                762
_reflns_number_total             1482
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg034010ysi20030127_035743.cif
_cod_data_source_block           12
_cod_original_sg_symbol_H-M      Cmca
_cod_original_formula_sum        'C13 H10 Co0.50 N5 S'
_cod_database_code               4505690