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_7203911
_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            'C44 H76 N6 O10'
_chemical_formula_weight         849.12
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 107.861(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   42.770(3)
_cell_length_b                   12.4610(17)
_cell_length_c                   19.0250(10)
_cell_measurement_reflns_used    17
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      0
_cell_volume                     9650.8(16)
_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  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type  'Mac Science DIP-2020K'
_diffrn_measurement_method       theta/2theta
_diffrn_radiation_monochromator  Graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_limit_h_max       53
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8938
_diffrn_reflns_theta_max         26.41
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_description       Plate
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.448
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     617
_refine_ls_number_reflns         5767
_refine_ls_restrained_S_all      1.448
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0674
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1848
_refine_ls_wR_factor_ref         0.1848
_reflns_number_total             5767
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a907746d.txt
_cod_data_source_block           (TBA)2TNBP
_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 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.

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

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

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_sg_symbol_H-M      'C 2/c'
_cod_database_code               7203911