Preparation of metallic BEDT-TTF charge transfer complex of 3,3',5,5'-tetranitro-4,4'-biphenyldiol dianion (TNBP2−) having flexible molecular shape
Nishimura, Kazukuni; Kondo, Tetsuo; Drozdova, Olga O.; Yamochi, Hideki; Saito, Gunzi; Journal of Materials Chemistry 10 (2000) 911–; doi:10.1039/a907746d

data_7203912
_publ_section_title
;
 Preparation of metallic BEDT-TTF charge transfer complex of
 3,3',5,5'-tetranitro-4,4'-biphenyldiol dianion (TNBP2&#x2212;) having
 flexible molecular shape
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              911
_journal_paper_doi               10.1039/a907746d
_journal_volume                  10
_journal_year                    2000
_chemical_formula_sum            'C60 H44 N4 O10 P2'
_chemical_formula_weight         1042.98
_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_primary     'direct method'
_atom_sites_solution_secondary   'Fourier difference'
_atom_type_scat_source           'International Tables (1974)'
_cell_angle_alpha                113.226(9)
_cell_angle_beta                 96.24(1)
_cell_angle_gamma                94.51(1)
_cell_formula_units_Z            1
_cell_length_a                   9.396(2)
_cell_length_b                   10.436(2)
_cell_length_c                   14.038(3)
_cell_measurement_reflns_used    ??
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0
_cell_volume                     1246.3(5)
_computing_cell_refinement       'MXC(MAC Science)'
_computing_data_collection       'MXC(MAC Science)'
_computing_data_reduction        Crystan
_computing_molecular_graphics    'ORTEP III'
_computing_publication_material
;
;
_computing_structure_refinement  'Crystan 6.3'
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Mac Science DIP-2020K'
_diffrn_measurement_method       theta/2theta
_diffrn_orient_matrix_type       standard
_diffrn_orient_matrix_UB_11      -0.05585
_diffrn_orient_matrix_UB_12      -0.03180
_diffrn_orient_matrix_UB_13      -0.07212
_diffrn_orient_matrix_UB_21      -0.08068
_diffrn_orient_matrix_UB_22      -0.04669
_diffrn_orient_matrix_UB_23      0.02090
_diffrn_orient_matrix_UB_31      -0.04544
_diffrn_orient_matrix_UB_32      0.08885
_diffrn_orient_matrix_UB_33      0.02327
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           'Mo K-alpha'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  ??
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4627
_diffrn_reflns_theta_max         25.37
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_description       Plate
_exptl_crystal_F_000             542
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_obs   1.299
_refine_ls_hydrogen_treatment
;
Positions are determined by calculation.
Temperature factors are refined.
;
_refine_ls_number_parameters     365
_refine_ls_number_reflns         2697
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.2296
_refine_ls_shift/esd_mean        0.0645
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.071
_reflns_number_total             4056
_reflns_observed_criterion       refl_observed_if_I_>_1.50_sigma(I)
_cod_data_source_file            a907746d.txt
_cod_data_source_block           (Ph4P)2TNBP
_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.

'_refine_ls_weighting_scheme' value 'Unit' changed to 'unit'
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 

The following automatic conversions were performed:

'_diffrn_ambient_temperature' value 'Room Temterature' was changed to
'295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

'_atom_site_thermal_displace_type' tag value
'Uij' was replaced with 'Uani' value 38 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:
data name '_exptl_cryst_f_000' replaced with '_exptl_crystal_F_000'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_original_formula_sum        'C60 H44 O10 N4 P2'
_cod_database_code               7203912