Crystalline TCNQ and TCNE adducts of the diborane(4) compounds B2(1,2-E2C6H4)2 (E = O or S)
Marder, Todd B.; Norman, Nicholas C.; Orpen, A. Guy; Quayle, Michael J.; Rice, Craig R.; Journal of the Chemical Society, Dalton Transactions  (1999) 2127–; doi:10.1039/a901169b

data_7702377
_publ_section_title
;
 Crystalline TCNQ and TCNE adducts of the diborane(4) compounds
 B2(1,2-E2C6H4)2 (E&#x2005;=&#x2005;O or S)
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2127
_journal_paper_doi               10.1039/a901169b
_journal_year                    1999
_chemical_formula_structural     'B S2 C6 H4 ^.^ TCNQ'
_chemical_formula_sum            'C24 H12 B2 N4 S4'
_chemical_formula_weight         506.24
_chemical_name_systematic
; 
  7,7,8,8-Tetracyano-p-quinodimethane - bis(Benzene-1,2-dithiolato)
-diborane adduct, form A

;
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                73.85(5)
_cell_angle_beta                 85.71(3)
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_cell_length_b                   7.855(4)
_cell_length_c                   9.867(4)
_cell_measurement_reflns_used    27
_cell_measurement_temperature    173(2)
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_cell_measurement_theta_min      5
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_computing_cell_refinement       'SAINT (Siemens, 1995b)'
_computing_data_collection       'SMART (Siemens, 1995b)'
_computing_data_reduction        'SAINT (Siemens, 1995b)'
_computing_molecular_graphics    'SHELXTL (Siemens, 1995a)'
_computing_publication_material  'SHELXTL (Siemens, 1995a)'
_computing_structure_refinement  'SHELXTL (Siemens, 1995a)'
_computing_structure_solution    'SHELXTL (Siemens, 1995a)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0740
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_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4904
_diffrn_reflns_theta_max         24.70
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.434
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             258
_exptl_crystal_size_max          0.30
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_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       0.0101(31)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_hydrogen_treatment    'see text'
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_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_obs          0.0470
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0000P] where P=(Max(Fo^2^,0)+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1125
_refine_ls_wR_factor_obs         0.0979
_reflns_number_observed          1324
_reflns_number_total             1963
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901169b.txt
_cod_data_source_block           6.1a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

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

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0000P] where
P=(Max(Fo^2^,0)+2Fc^2^)/3' was changed to 'calc'. A new data item
'_refine_ls_weighting_details' was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0562P)^2^+0.0000P] where
P=(Max(Fo^2^,0)+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        576.3(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702377