Synthesis of electron-accepting polymers containing phenanthra-9,10-quinone units
Gautrot, Julien E.; Hodge, Philip; Helliwell, Madeleine; Raftery, James; Cupertino, Domenico; Journal of Materials Chemistry 19 (2009) 4148–; doi:10.1039/b901853k

data_7200968
_publ_section_title
;
 Synthesis of electron-accepting polymers containing
 phenanthra-9,10-quinone units
;
_journal_issue                   24
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4148
_journal_paper_doi               10.1039/b901853k
_journal_volume                  19
_journal_year                    2009
_chemical_formula_sum            'C14 H6 Br2 O2'
_chemical_formula_weight         366.01
_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                73.870(3)
_cell_angle_beta                 77.321(4)
_cell_angle_gamma                64.943(3)
_cell_formula_units_Z            2
_cell_length_a                   7.307(2)
_cell_length_b                   7.976(2)
_cell_length_c                   11.348(2)
_cell_measurement_reflns_used    449
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.83
_cell_measurement_theta_min      3.10
_cell_volume                     571.6(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0940
_diffrn_reflns_av_sigmaI/netI    0.2881
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2875
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    7.079
_exptl_absorpt_correction_T_max  0.9326
_exptl_absorpt_correction_T_min  0.2252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.127
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.259
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         1987
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_refine_ls_R_factor_all          0.1561
_refine_ls_R_factor_gt           0.0844
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1600
_refine_ls_wR_factor_ref         0.1846
_reflns_number_gt                858
_reflns_number_total             1987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b901853k.txt
_cod_data_source_block           s1920ba
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        571.5(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7200968