Electrooxidation of the redox tertiary phosphine 4-(diphenylphosphino)-4',5,5'-trimethyltetrathiafulvalene (<i>P</i>~1~) and the structure of (<i>P</i>~1~O^.+^)~2~Mo~6~Br~14~^2{-^}
Jarchow, S.; Fourmigué, M.; Batail, P.; Acta Crystallographica Section C 49 (1993) 1936–1939; doi:10.1107/S0108270193003671

data_2001218
_publ_section_title
;
 Electrooxidation of the redox tertiary phosphine
 4-(diphenylphosphino)-4',5,5'-trimethyltetrathiafulvalene
 (<i>P</i>~1~) and the structure of
 (<i>P</i>~1~O^.+^)~2~Mo~6~Br~14~^2{-^}
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1936
_journal_page_last               1939
_journal_paper_doi               10.1107/S0108270193003671
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C42 H38 O2 P2 S8,Br14 Mo6'
_chemical_formula_sum            'C42 H38 Br14 Mo6 O2 P2 S8'
_chemical_formula_weight         2587.6
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.83(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   10.941(5)
_cell_length_b                   14.585(4)
_cell_length_c                   21.201(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      13.5
_cell_measurement_theta_min      8
_cell_volume                     3383(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4F'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            7299
_diffrn_reflns_theta_max         26
_exptl_absorpt_coefficient_mu    9.566
_exptl_absorpt_correction_T_max  1.34
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   ' empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    2.54
_exptl_crystal_description       Platelet
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.16
_refine_diff_density_min         -0.95
_refine_ls_goodness_of_fit_obs   1.63
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2882
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s^2^(I) + (0.04F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          2882
_reflns_number_total             5674
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            du1039.cif
_cod_data_source_block           du1039_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/[\s^2^(I) +
(0.04F~o~^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^/[\s^2^(I) + (0.04F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3383(3)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2001218