Tetrathiafulvalene-functionalized phosphine as a coordinating ligand. X-Ray structures of (PPh2)4TTF and [(AuCl)4{(PPh2)4TTF}]
Cerrada, Elena; Diaz, Carmelo; Diaz, M. Cristina; Hursthouse, Michael B.; Laguna, Mariano; Light, Mark E.; Journal of the Chemical Society, Dalton Transactions  (2002) 1104–; doi:10.1039/b106310n

data_7702691
_publ_contact_author             'Dr. Prof. Mariano Laguna'
_publ_section_title
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 Tetrathiafulvalene-functionalized phosphine as a coordinating ligand.
 X-Ray structures of (PPh2)4TTF and [(AuCl)4{(PPh2)4TTF}]
;
_journal_issue                   6
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1104
_journal_paper_doi               10.1039/b106310n
_journal_year                    2002
_chemical_formula_sum            'C55 H41 Cl3 P4 S4'
_chemical_formula_weight         1060.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                72.829(6)
_cell_angle_beta                 69.653(4)
_cell_angle_gamma                82.261(5)
_cell_formula_units_Z            1
_cell_length_a                   9.6800(9)
_cell_length_b                   11.7691(10)
_cell_length_c                   12.6621(12)
_cell_measurement_temperature    150(2)
_cell_volume                     1291.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0807
_diffrn_reflns_av_sigmaI/netI    0.0995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9756
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    0.500
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.8644
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3687
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.104
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+0.6414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                2243
_reflns_number_total             3687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b106310n.txt
_cod_data_source_block           compound1
_cod_depositor_comments
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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.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702691