#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/12/2001218.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001218
loop_
_publ_author_name
'Jarchow, S.'
'Fourmigué, M.'
'Batail, P.'
_publ_section_title
;
 Electrooxidation of the redox tertiary phosphine
 4-(diphenylphosphino)-4',5,5'-trimethyltetrathiafulvalene
 (P₁) and the structure of
 (P₁O^.+^)₂Mo₆Br₁₄^2{-^}
;
_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       ω-2θ
_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 = 4Fₒ²/[σ²(I) + (0.04Fₒ²)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
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Mo(1) .06660(10) .11563(7) .01506(6)
Mo(2) -.04710(10) .03660(8) -.08090(6)
Mo(3) -.14910(10) .04016(8) .03091(6)
Br(1) .1598(2) .27644(9) .03781(8)
Br(2) -.1108(2) .08490(10) -.19420(8)
Br(3) -.3552(2) .09630(10) .07410(10)
Br(4) .25970(10) .03800(10) .06430(8)
Br(5) -.12810(10) .18974(9) -.03438(8)
Br(6) .16630(10) .11052(9) -.09562(7)
Br(7) -.0359(2) .11720(10) .12489(8)
S(1) -.0306(4) .6592(3) .1624(2)
S(2) .1861(4) .6208(3) .2359(2)
S(3) .0814(4) .7455(2) .3494(2)
S(4) -.1377(4) .7808(3) .2755(2)
P -.2408(4) .9182(3) .3710(2)
O -.2830(10) .9013(7) .4374(5)
C(1) .0000(10) .7277(8) .2795(6)
C(2) .0460(10) .6748(9) .2324(7)
C(3) .0790(10) .5912(8) .1269(7)
C(4) .1780(10) .5717(9) .1612(8)
C(5) -.0250(10) .8191(9) .3816(7)
C(6) -.1240(10) .8393(9) .3463(7)
C(7) .0480(10) .5540(10) .0614(7)
C(8) .2820(10) .5130(10) .1408(8)
C(9) .004(2) .8550(10) .4473(8)
C(10) -.1710(10) 1.0279(9) .3600(6)
C(11) -.1020(10) 1.0490(10) .3080(8)
C(12) -.058(2) 1.1370(10) .3022(8)
C(13) -.073(2) 1.2000(10) .3495(9)
C(14) -.143(2) 1.1800(10) .4020(8)
C(15) -.1890(10) 1.0930(10) .4072(8)
C(20) -.3610(10) .9072(9) .3116(7)
C(21) -.4650(10) .8590(10) .3303(7)
C(22) -.560(2) .8490(10) .2901(9)
C(23) -.562(2) .8900(10) .2315(9)
C(24) -.461(2) .9410(10) .2125(8)
C(25) -.3600(10) .9500(10) .2541(7)
H7A -.030 .580 .048
H7B .108 .571 .033
H7C .039 .490 .063
H8A .341 .508 .174
H8B .253 .453 .130
H8C .319 .539 .104
H9A .078 .830 .461
H9B .010 .921 .445
H9C -.061 .840 .475
H11 -.084 1.003 .276
H12 -.014 1.154 .265
H13 -.036 1.259 .345
H14 -.156 1.224 .434
H15 -.235 1.077 .443
H21 -.467 .833 .373
H22 -.627 .813 .304
H23 -.633 .882 .206
H24 -.462 .969 .172
H25 -.295 .988 .242
loop_
_diffrn_standards_number
_diffrn_standards_interval_count
_diffrn_standards_interval_time
_diffrn_standards_decay_%
3 ? 60 1.3
3 400 ? 1.3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) S(1) C(3) 96.8(6) yes
C(2) S(2) C(4) 96.7(6) yes
C(1) S(3) C(5) 95.0(6) yes
C(1) S(4) C(6) 96.5(6) yes
O P C(6) 113.3(5) yes
O P C(10) 113.9(5) yes
O P C(20) 113.6(5) yes
C(6) P C(10) 102.9(5) yes
C(6) P C(20) 104.6(6) yes
C(10) P C(20) 107.2(6) yes
S(3) C(1) S(4) 114.8(6) yes
S(3) C(1) C(2) 121.0(9) yes
S(4) C(1) C(2) 124.2(9) yes
S(1) C(2) S(2) 113.8(7) yes
S(1) C(2) C(1) 121.7(9) yes
S(2) C(2) C(1) 124.5(9) yes
S(1) C(3) C(4) 117.10(10) yes
S(1) C(3) C(7) 116.9(6) yes
C(4) C(3) C(7) 127.0(10) yes
S(2) C(4) C(3) 116.0(10) yes
S(2) C(4) C(8) 118.0(10) yes
C(3) C(4) C(8) 126.0(10) yes
S(3) C(5) C(6) 117.0(10) yes
S(3) C(5) C(9) 116.4(9) yes
C(6) C(5) C(9) 126.0(10) yes
P C(6) C(5) 123.0(10) yes
P C(10) C(11) 123.0(10) yes
P C(10) C(15) 116.5(9) yes
P C(20) C(21) 116.0(10) yes
P C(20) C(25) 125.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) C(2) 1.710(10) yes
S(1) C(3) 1.74(3) yes
S(2) C(2) 1.720(10) yes
S(2) C(4) 1.740(10) yes
S(3) C(1) 1.740(10) yes
S(3) C(5) 1.730(10) yes
S(4) C(1) 1.690(10) yes
S(4) C(6) 1.730(10) yes
P O 1.509(9) yes
C(7) H7A 0.95(2) no
C(7) H7B 0.95(2) no
C(7) H7C 0.950(10) no
C(8) H8A 0.95(2) no
C(8) H8B 0.95(2) no
C(8) H8C 0.95(2) no
C(9) H9A 0.95(2) no
P C(6) 1.810(10) yes
P C(10) 1.790(10) yes
P C(20) 1.810(10) yes
C(1) C(2) 1.370(10) yes
C(3) C(4) 1.33(2) yes
C(3) C(7) 1.52(2) yes
C(4) C(8) 1.49(2) yes
C(5) C(6) 1.34(2) yes
C(5) C(9) 1.52(2) yes
C(9) H9B 0.95(2) no
C(9) H9C 0.95(2) no
C(11) H11 0.95(2) no
C(12) H12 0.95(2) no
C(13) H13 0.95(2) no
C(14) H14 0.95(2) no
C(15) H15 0.95(2) no
C(21) H21 0.95(2) no
C(22) H22 0.95(2) no
C(23) H23 0.95(2) no
C(24) H24 0.95(2) no
C(25) H25 0.95(2) no
