Synthesis, crystallization, electrochemistry and single crystal X-ray analysis of a methoxy-substituted-tris-phenalenyl based neutral radical
Sarkar, Arindam; Tham, Fook S.; Haddon, Robert C.; Journal of Materials Chemistry 21 (2011) 1574–; doi:10.1039/c0jm02397c

data_7205548
_publ_section_title
;
 Synthesis, crystallization, electrochemistry and single crystal X-ray
 analysis of a methoxy-substituted-tris-phenalenyl based neutral
 radical
;
_journal_issue                   5
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1574
_journal_paper_doi               10.1039/c0jm02397c
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C70.72 H56.44 B Cl3.44 O12 Si'
_chemical_formula_weight         1259.09
_chemical_name_systematic
;

?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 105.1662(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1909(2)
_cell_length_b                   41.2909(5)
_cell_length_c                   11.6570(2)
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_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0470
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_diffrn_reflns_limit_h_min       -19
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_diffrn_reflns_limit_k_min       -60
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_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            159213
_diffrn_reflns_theta_full        31.51
_diffrn_reflns_theta_max         31.51
_diffrn_reflns_theta_min         2.30
_exptl_absorpt_coefficient_mu    0.254
_exptl_absorpt_correction_T_max  0.9536
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'prism frag'
_exptl_crystal_F_000             2617
_exptl_crystal_size_max          0.43
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_refine_diff_density_max         0.927
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0747P)^2^+3.5789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1562
_reflns_number_gt                15082
_reflns_number_total             20371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0JM02397C.TXT
_cod_data_source_block           rh140_0m
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6128.01(16)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7205548