Unusual flexibility of 2,5-bis(4-pyridylethynyl)thiophene self-assembled with Co(NCS)2 in a novel coordination polymer
Uk Son, Seung; Yun Kim, Bo; Ho Choi, Cheol; Won Lee, Soon; Seung Kim, Yong; Keun Chung, Young; Chemical Communications (Cambridge, United Kingdom)  (2003) 2528–2529; doi:10.1039/b307392k

data_7113626
_publ_section_title
;
 Unusual flexibility of 2,5-bis(4-pyridylethynyl)thiophene self-assembled
 with Co(NCS)2 in a novel coordination polymer
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   20
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2528
_journal_page_last               2529
_journal_paper_doi               10.1039/b307392k
_journal_year                    2003
_chemical_formula_sum            'C76 H40 Co2 N12 S8'
_chemical_formula_weight         1495.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 118.9930(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.065(1)
_cell_length_b                   11.383(1)
_cell_length_c                   27.046(1)
_cell_measurement_reflns_used    41790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.89
_cell_volume                     7288.1(7)
_computing_cell_refinement       'Denzo SMN'
_computing_data_collection       'Denzo SMN'
_computing_data_reduction        'Denzo Smn'
_computing_molecular_graphics    'Ortep 3.2'
_computing_publication_material  'Ortep 3.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonious Kappa ccd'
_diffrn_measurement_method       'Omega and pi scan'
_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  0.0725
_diffrn_reflns_av_sigmaI/netI    0.1269
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            41790
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_type   'not done'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plane
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.754
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         16183
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1687
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1125P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1796
_refine_ls_wR_factor_ref         0.2105
_reflns_number_gt                7402
_reflns_number_total             16183
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7104844
_cod_data_source_file            b307392k.txt
_cod_data_source_block           p21c
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7113626