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_7205368
_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-6-methoxy-benzo(b)thiophene
_chemical_name_systematic
;
?
;
_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                 100.689(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.783(2)
_cell_length_b                   7.5603(11)
_cell_length_c                   12.1864(17)
_cell_measurement_reflns_used    7845
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      37.40
_cell_measurement_theta_min      2.47
_cell_volume                     1519.4(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0429
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            32463
_diffrn_reflns_theta_full        37.40
_diffrn_reflns_theta_max         37.40
_diffrn_reflns_theta_min         2.47
_exptl_absorpt_coefficient_mu    1.128
_exptl_absorpt_correction_T_max  0.9354
_exptl_absorpt_correction_T_min  0.8059
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         7845
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0363
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0850
_refine_ls_wR_factor_ref         0.0942
_reflns_number_gt                5898
_reflns_number_total             7845
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00434K.TXT
_cod_data_source_block           IV
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7205368