Thiophene-Fused 1,10-Phenanthroline and Its Conjugated Polymers
Wang, Tingting; Wang, Hongyan; Li, Guangwu; Li, Mengwei; Bo, Zhishan; Chen, Yulan; Macromolecules 49 (2016) 4088–; doi:10.1021/acs.macromol.6b00236

data_1554162
_publ_section_title
;
 Thiophene-Fused 1,10-Phenanthroline and Its Conjugated Polymers
;
_journal_issue                   11
_journal_name_full               Macromolecules
_journal_page_first              4088
_journal_paper_doi               10.1021/acs.macromol.6b00236
_journal_volume                  49
_journal_year                    2016
_chemical_formula_moiety         'C24 H22 Br2 N2 S2'
_chemical_formula_sum            'C24 H22 Br2 N2 S2'
_chemical_formula_weight         562.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-01-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 96.663(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.25656(20)
_cell_length_b                   20.1295(8)
_cell_length_c                   17.8928(6)
_cell_measurement_reflns_used    4271
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      74.6120
_cell_measurement_theta_min      4.3660
_cell_volume                     2238.22(14)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3503
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9707
_diffrn_measurement_details
;
  1 omega  -35.00   19.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7184   37.0000  120.0000 54

  2 omega  -87.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.7184   19.0000 -120.0000 128

  3 omega   58.00   98.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.7184 -125.0000 -180.0000 40

  4 omega   38.00  121.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      108.8680 -125.0000  -90.0000 83

  5 omega   43.00   89.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -30.0000    0.0000 46

  6 omega   58.00  109.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -94.0000   60.0000 51

  7 omega   45.00  111.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      108.8680 -125.0000   30.0000 66

  8 omega   38.00   74.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      108.8680  -30.0000  120.0000 36

  9 omega  108.00  159.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      108.8680  125.0000  150.0000 51

 10 omega   20.00  156.00   1.0000    2.0950
omega____ theta____ kappa____ phi______ frames
    -      108.8680    0.0000 -120.0000 136
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.1006875000
_diffrn_orient_matrix_UB_12      -0.0632744000
_diffrn_orient_matrix_UB_13      -0.0376496000
_diffrn_orient_matrix_UB_21      -0.0204334000
_diffrn_orient_matrix_UB_22      0.0350793000
_diffrn_orient_matrix_UB_23      -0.0770516000
_diffrn_orient_matrix_UB_31      0.2254205000
_diffrn_orient_matrix_UB_32      -0.0251041000
_diffrn_orient_matrix_UB_33      -0.0127202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            8476
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.479
_diffrn_reflns_theta_min         3.317
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.444
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description
;
;
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         4041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0344
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0476P)^2^+0.3280P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0904
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3497
_reflns_number_total             4041
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ma6b00236_si_002.cif
_cod_data_source_block           cyl-1
_cod_original_cell_volume        2238.23(13)
_cod_database_code               1554162
_chemical_oxdiff_formula         'N C H S Br'
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C14(H14), C15(H15), C19(H19)
2.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C23(H23A,H23B,H23C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_shelx_estimated_absorpt_t_max   0.296
_shelx_estimated_absorpt_t_min   0.160
_shelx_hkl_checksum              72268
_shelx_res_checksum              29910
_shelxl_version_number           2013-4