Effect of C‒H…X interactions (X = O, S, π) in the supramolecular arrangements of 3-ferrocenyl-methoxybenzo[b]thiophene isomers
Ferreira da Silva, J. L.; Ferreira, André P.; Marques, M. Matilde; Harjivan, Shrika G.; M. da Piedade, M. Fátima; Duarte, M. Teresa; CrystEngComm 13 (2011) 1638–; doi:10.1039/c0ce00434k

data_7205369
_publ_section_title
;
 Effect of C--H&#x2026;X interactions (X = O, S, \p) in the
 supramolecular arrangements of 3-ferrocenyl-methoxybenzo[b]thiophene
 isomers
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              1638
_journal_paper_doi               10.1039/c0ce00434k
_journal_volume                  13
_journal_year                    2011
_chemical_formula_sum            'C19 H16 Fe O S'
_chemical_formula_weight         348.23
_chemical_name_common            3-ferrocenyl-4-methoxybenzo(b)thiophene
_chemical_name_systematic
;
?
;
_space_group_IT_number           1
_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                96.452(8)
_cell_angle_beta                 103.358(7)
_cell_angle_gamma                110.027(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5490(10)
_cell_length_b                   9.7340(13)
_cell_length_c                   11.3500(16)
_cell_measurement_reflns_used    7152
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.60
_cell_measurement_theta_min      1.89
_cell_volume                     745.47(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11243
_diffrn_reflns_theta_full        30.60
_diffrn_reflns_theta_max         30.60
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.149
_exptl_absorpt_correction_T_max  0.8375
_exptl_absorpt_correction_T_min  0.7243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.003(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7152
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0333
_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^)+(0.0304P)^2^+0.1630P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                6748
_reflns_number_total             7152
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00434K.TXT
_cod_data_source_block           V
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7205369