Coplanarity in the backbones of ladder-type oligo(p-phenylene) homologues and derivatives.
Wong, Ken-Tsung; Chi, Liang-Chen; Huang, Shih-Chiang; Liao, Yuan-Li; Liu, Yi-Hung; Wang, Yu; Organic letters 8 (2006) 5029–5032; doi:10.1021/ol061762n

data_1506190
_publ_section_title
;
 Coplanarity in the backbones of ladder-type oligo(p-phenylene) homologues
 and derivatives.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5029
_journal_page_last               5032
_journal_paper_doi               10.1021/ol061762n
_journal_volume                  8
_journal_year                    2006
_chemical_formula_sum            'C94 H70 Cl8'
_chemical_formula_weight         1483.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                93.5940(10)
_cell_angle_beta                 102.2000(10)
_cell_angle_gamma                106.1210(10)
_cell_formula_units_Z            1
_cell_length_a                   10.4953(2)
_cell_length_b                   12.5604(2)
_cell_length_c                   18.7166(3)
_cell_measurement_reflns_used    54070
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1
_cell_volume                     2297.33(7)
_computing_cell_refinement       'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_data_collection       'COLLECT (Nonius BV)'
_computing_data_reduction        'HKL Denzo & Scalepack (Otwinowski & Minor)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0227
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12733
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.70
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995) 
;
_exptl_crystal_density_diffrn    1.072
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.995
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       0.130(18)
_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   2.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      2.085
_refine_ls_R_factor_all          0.1719
_refine_ls_R_factor_gt           0.1390
_refine_ls_shift/su_max          0.059
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc 
 [0.00000+1.00000exp(6.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+2.0000*P+(0.1400P)^2^+0.0000sin\q/\l] 
 where P = 0.33333Fo^2^ + 0.66667Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3195
_refine_ls_wR_factor_ref         0.3486
_reflns_number_gt                5337
_reflns_number_total             8036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol061762nsi20060718_032047.cif
_cod_data_source_block           ic11469
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1506190