#------------------------------------------------------------------------------
#$Date: 2016-03-26 17:05:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180373 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/42/7204279.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7204279
loop_
_publ_author_name
'Destri, Silvia'
'Pasini, Mariacecilia'
'Botta, Chiara'
'Porzio, William'
'Bertini, Fabio'
'Marchiò, Luciano'
_publ_section_title
;
 Synthesis and crystal structure and optical properties of
 fluorenic-core oligomers
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              924
_journal_paper_doi               10.1039/b109089p
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C25 H20 S2'
_chemical_formula_weight         384.13
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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            4
_cell_length_a                   12.666(4)
_cell_length_b                   21.383(9)
_cell_length_c                   7.3510(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.7
_cell_measurement_theta_min      8.7
_cell_volume                     1990.9(11)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius Cad4'
_diffrn_measurement_method       omega-2theta
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0732
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2343
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.22
_diffrn_standards_decay_%        'no decay'
_diffrn_standards_interval_time  100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.267
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.267
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.15(24)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.146
_refine_ls_goodness_of_fit_obs   1.376
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2343
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.144
_refine_ls_restrained_S_obs      1.373
_refine_ls_R_factor_all          0.1655
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/esd_mean        0.000
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0991P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1924
_refine_ls_wR_factor_ref         0.1607
_reflns_number_observed          1232
_reflns_number_total             2343
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b109089p.txt
_cod_data_source_block           FT2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0991P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pca21
_cod_database_code               7204279
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.9692(2) 0.50049(12) 0.2654(3) 0.0742(10) Uani 0.778(13) d P .
C3' C 0.9692(2) 0.50049(12) 0.2654(3) 0.0742(10) Uani 0.22(2) d P .
S2 S 0.9695(2) -0.02395(11) 0.2068(4) 0.0753(13) Uani 0.609(13) d P .
C18' C 0.9695(2) -0.02395(11) 0.2068(4) 0.0753(13) Uani 0.39(2) d P .
C1 C 0.9117(7) 0.5702(3) 0.2571(12) 0.088(2) Uani 1 d . .
C2 C 0.8240(6) 0.5725(3) 0.1600(11) 0.078(2) Uani 1 d . .
C3 C 0.7890(4) 0.5122(2) 0.0725(8) 0.086(3) Uani 0.80(2) d P .
S1' S 0.7890(4) 0.5122(2) 0.0725(8) 0.086(3) Uani 0.200(14) d P .
C4 C 0.8758(5) 0.4666(3) 0.1289(8) 0.057(2) Uani 1 d . .
C5 C 0.8793(4) 0.4008(3) 0.0794(8) 0.0500(14) Uiso 1 d . .
C6 C 0.8255(5) 0.3808(3) -0.0763(9) 0.058(2) Uiso 1 d . .
H6 H 0.7909(5) 0.4100(3) -0.1484(9) 0.074(19) Uiso 1 calc R .
C7 C 0.8229(4) 0.3189(2) -0.1246(9) 0.0547(15) Uiso 1 d . .
H7 H 0.7870(4) 0.3063(2) -0.2286(9) 0.085(22) Uiso 1 calc R .
C8 C 0.8742(5) 0.2754(2) -0.0170(8) 0.0479(14) Uiso 1 d . .
C9 C 0.9329(4) 0.2952(2) 0.1364(8) 0.0465(13) Uiso 1 d . .
C10 C 0.9345(5) 0.3567(2) 0.1831(9) 0.0504(14) Uiso 1 d . .
H10 H 0.9725(5) 0.3696(2) 0.2847(9) 0.094(24) Uiso 1 calc R .
C11 C 0.8740(4) 0.2068(3) -0.0232(8) 0.0481(13) Uiso 1 d . .
C12 C 0.8201(4) 0.1660(3) -0.1379(9) 0.0538(15) Uiso 1 d . .
H12 H 0.7830(4) 0.1810(3) -0.2378(9) 0.085(21) Uiso 1 calc R .
C13 C 0.8228(4) 0.1036(3) -0.1009(9) 0.056(2) Uiso 1 d . .
H13 H 0.7864(4) 0.0763(3) -0.1767(9) 0.083(21) Uiso 1 calc R .
C14 C 0.8792(4) 0.0789(3) 0.0489(8) 0.0510(15) Uiso 1 d . .
C15 C 0.9345(5) 0.1207(2) 0.1609(9) 0.0525(15) Uiso 1 d . .
H15 H 0.9729(5) 0.1057(2) 0.2595(9) 0.075(19) Uiso 1 calc R .
C16 C 0.9320(4) 0.1838(2) 0.1249(8) 0.0462(13) Uiso 1 d . .
C17 C 0.8754(5) 0.0112(3) 0.0894(8) 0.055(2) Uani 1 d . .
C18 C 0.7827(3) -0.0338(2) 0.0218(6) 0.083(2) Uani 0.65(2) d P .
S2' S 0.7827(3) -0.0338(2) 0.0218(6) 0.083(2) Uani 0.346(13) d P .
C19 C 0.8248(6) -0.0958(4) 0.1048(12) 0.082(2) Uani 1 d . .
C20 C 0.9163(6) -0.0933(3) 0.1961(12) 0.077(2) Uani 1 d . .
C21 C 0.9796(4) 0.2374(3) 0.2325(8) 0.0453(13) Uani 1 d . .
C22 C 1.1025(5) 0.2369(4) 0.2245(13) 0.074(2) Uani 1 d . .
H22A H 1.1297(5) 0.1946(4) 0.2339(13) 0.088(23) Uiso 1 calc R .
H22B H 1.1278(5) 0.2555(4) 0.1125(13) 0.125(38) Uiso 1 calc R .
C23 C 1.1349(7) 0.2763(5) 0.3902(15) 0.097(3) Uani 1 d . .
H23A H 1.2022(7) 0.2621(5) 0.4378(15) 0.223(65) Uiso 1 calc R .
H23B H 1.1411(7) 0.3200(5) 0.3569(15) 0.233(66) Uiso 1 calc R .
C24 C 1.0491(8) 0.2675(4) 0.5298(11) 0.093(3) Uani 1 d . .
H24A H 1.0279(8) 0.3077(4) 0.5786(11) 0.181(51) Uiso 1 calc R .
H24B H 1.0748(8) 0.2419(4) 0.6293(11) 0.238(76) Uiso 1 calc R .
C25 C 0.9564(5) 0.2361(3) 0.4395(8) 0.061(2) Uani 1 d . .
H25A H 0.8916(5) 0.2585(3) 0.4662(8) 0.094(27) Uiso 1 calc R .
H25B H 0.9492(5) 0.1934(3) 0.4820(8) 0.120(32) Uiso 1 calc R .
HC1 H 0.9560(5) 0.6059(3) 0.3069(8) 0.113(28) Uiso 1 d R .
HC2 H 0.7698(5) 0.6105(3) 0.1297(8) 0.102(24) Uiso 1 d R .
HC19 H 0.7841(5) -0.1387(3) 0.1282(8) 0.394(107) Uiso 1 d R .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 93.2(4) . . ?
C1 C3' C4 93.2(4) . . ?
C20 S2 C17 95.2(4) . . ?
C20 C18' C17 95.2(4) . . ?
C2 C1 S1 114.9(6) . . ?
C2 C1 C3' 114.9(6) . . ?
S1 C1 C3' 0.0(2) . . ?
C1 C2 S1' 116.5(6) . . ?
C1 C2 C3 116.5(6) . . ?
S1' C2 C3 0.0(6) . . ?
C2 C3 C4 102.6(5) . . ?
C2 S1' C4 102.6(5) . . ?
C5 C4 S1' 125.0(5) . . ?
C5 C4 C3 125.0(5) . . ?
S1' C4 C3 0.0(6) . . ?
C5 C4 S1 122.3(5) . . ?
S1' C4 S1 112.7(4) . . ?
C3 C4 S1 112.7(4) . . ?
C5 C4 C3' 122.3(5) . . ?
S1' C4 C3' 112.7(4) . . ?
C3 C4 C3' 112.7(4) . . ?
S1 C4 C3' 0.0(2) . . ?
C10 C5 C6 118.9(5) . . ?
C10 C5 C4 122.1(5) . . ?
C6 C5 C4 119.1(5) . . ?
C7 C6 C5 121.3(6) . . ?
C6 C7 C8 119.3(6) . . ?
C7 C8 C9 120.1(5) . . ?
C7 C8 C11 130.8(5) . . ?
C9 C8 C11 108.9(5) . . ?
C10 C9 C8 119.9(5) . . ?
C10 C9 C21 130.9(6) . . ?
C8 C9 C21 109.1(4) . . ?
C9 C10 C5 120.5(6) . . ?
C12 C11 C16 120.5(5) . . ?
C12 C11 C8 130.3(5) . . ?
C16 C11 C8 109.0(5) . . ?
C13 C12 C11 118.7(6) . . ?
C12 C13 C14 122.3(6) . . ?
C15 C14 C13 118.1(5) . . ?
C15 C14 C17 121.4(5) . . ?
C13 C14 C17 120.4(5) . . ?
C16 C15 C14 120.1(6) . . ?
C15 C16 C11 120.3(5) . . ?
C15 C16 C21 129.2(5) . . ?
C11 C16 C21 110.4(5) . . ?
C14 C17 S2' 123.4(5) . . ?
C14 C17 C18 123.4(5) . . ?
S2' C17 C18 0.0(4) . . ?
C14 C17 C18' 121.8(5) . . ?
S2' C17 C18' 114.8(4) . . ?
C18 C17 C18' 114.8(4) . . ?
C14 C17 S2 121.8(5) . . ?
S2' C17 S2 114.8(4) . . ?
C18 C17 S2 114.8(4) . . ?
C18' C17 S2 0.0(3) . . ?
C19 C18 C17 98.0(4) . . ?
C19 S2' C17 98.0(4) . . ?
C20 C19 C18 117.4(6) . . ?
C20 C19 S2' 117.4(6) . . ?
C18 C19 S2' 0.0(4) . . ?
C19 C20 S2 114.6(6) . . ?
C19 C20 C18' 114.6(6) . . ?
S2 C20 C18' 0.0(3) . . ?
C16 C21 C9 102.4(4) . . ?
C16 C21 C25 115.0(5) . . ?
C9 C21 C25 113.0(5) . . ?
C16 C21 C22 111.9(5) . . ?
C9 C21 C22 111.8(5) . . ?
C25 C21 C22 103.1(6) . . ?
C23 C22 C21 103.5(6) . . ?
C24 C23 C22 106.2(6) . . ?
C23 C24 C25 108.5(6) . . ?
C24 C25 C21 106.1(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.660(9) . ?
S1 C4 1.712(6) . ?
C3' C1 1.660(9) . ?
C3' C4 1.712(6) . ?
S2 C20 1.631(8) . ?
S2 C17 1.652(7) . ?
C18' C20 1.631(8) . ?
C18' C17 1.652(7) . ?
C1 C2 1.321(11) . ?
C2 S1' 1.507(9) . ?
C2 C3 1.507(9) . ?
C3 C4 1.527(7) . ?
S1' C4 1.527(7) . ?
C4 C5 1.454(8) . ?
C5 C10 1.399(8) . ?
C5 C6 1.400(9) . ?
C6 C7 1.370(8) . ?
C7 C8 1.383(8) . ?
C8 C9 1.415(8) . ?
C8 C11 1.468(8) . ?
C9 C10 1.360(7) . ?
C9 C21 1.541(8) . ?
C11 C12 1.392(8) . ?
C11 C16 1.402(8) . ?
C12 C13 1.361(8) . ?
C13 C14 1.415(8) . ?
C14 C15 1.402(8) . ?
C14 C17 1.479(8) . ?
C15 C16 1.377(7) . ?
C16 C21 1.517(8) . ?
C17 S2' 1.596(7) . ?
C17 C18 1.596(7) . ?
C18 C19 1.554(9) . ?
S2' C19 1.554(9) . ?
C19 C20 1.341(11) . ?
C21 C25 1.550(9) . ?
C21 C22 1.558(8) . ?
C22 C23 1.536(12) . ?
C23 C24 1.507(13) . ?
C24 C25 1.507(10) . ?
