Coordination Properties of Tris(2-carboxyethyl)phosphine, a Newly Introduced Thiol Reductant, and Its Oxide
Artur Krężel; Rafał Latajka; Grzegorz D. Bujacz; Wojciech Bal; Inorganic Chemistry 42 (2003) 1994–2003; doi:10.1021/ic025969y

data_4313387
_publ_section_title
;
 Coordination Properties of Tris(2-carboxyethyl)phosphine, a Newly
 Introduced Thiol Reductant, and Its Oxide
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1994
_journal_page_last               2003
_journal_paper_doi               10.1021/ic025969y
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C9 H29 Cd N O12.5 P'
_chemical_formula_weight         494.70
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           173
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c'
_symmetry_space_group_name_H-M   'P 63'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   11.630(2)
_cell_length_b                   11.630(2)
_cell_length_c                   15.731(9)
_cell_measurement_temperature    293(2)
_cell_volume                     1842.7(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1513
_diffrn_reflns_theta_max         74.99
_diffrn_reflns_theta_min         4.39
_exptl_absorpt_coefficient_mu    10.894
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_F_000             1012
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.062
_refine_diff_density_rms         0.202
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.19(9)
_refine_ls_extinction_coef       0.0042(7)
_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_all   1.120
_refine_ls_goodness_of_fit_obs   1.124
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         1319
_refine_ls_number_restraints     91
_refine_ls_restrained_S_all      1.081
_refine_ls_restrained_S_obs      1.085
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_obs          0.0688
_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^)+(0.1144P)^2^+15.2181P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1979
_refine_ls_wR_factor_obs         0.1977
_reflns_number_observed          1309
_reflns_number_total             1321
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic025969ysi20021119_044204.cif
_cod_data_source_block           bal6pd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1144P)^2^+15.2181P] 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^)+(0.1144P)^2^+15.2181P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1842.5(12)
_cod_original_formula_sum        'C9 H29 Cd N O12.50 P'
_cod_database_code               4313387