Heterocubane Phosphoraniminato Complexes of Cadmium
Harms, Klaus; Merle, Jan; Maichle-Mössmer, Cäciliä; Massa, Werner; Krieger, Matthias; Inorganic Chemistry 37 (1998) 1099–1104; doi:10.1021/ic9710364

data_1100604
_publ_section_title
;
 Heterocubane Phosphoraniminato Complexes of Cadmium
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   5
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1099
_journal_page_last               1104
_journal_paper_doi               10.1021/ic9710364
_journal_volume                  37
_journal_year                    1998
_chemical_formula_sum            'C23 H57 Cd4 I4 N4 O P3 Si'
_chemical_formula_weight         1483.93
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 111.44(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.111(9)
_cell_length_b                   11.9913(8)
_cell_length_c                   20.655(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      12.0
_cell_measurement_theta_min      9.3
_cell_volume                     4638.5(30)
_diffrn_ambient_temperature      203(2)
_diffrn_radiation_wavelength     0.70930
_exptl_absorpt_coefficient_mu    4.621
_exptl_absorpt_correction_T_max  0.9998
_exptl_absorpt_correction_T_min  0.7667
_exptl_absorpt_correction_type   psi-scan
_refine_diff_density_max         1.015
_refine_diff_density_min         -1.050
_refine_diff_density_rms         0.130
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.038
_refine_ls_goodness_of_fit_obs   1.066
_refine_ls_hydrogen_treatment    calculated
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         10074
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_obs          0.0385
_refine_ls_shift/esd_max         0.313
_refine_ls_shift/esd_mean        0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0386P)^2^+12.4494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0903
_refine_ls_wR_factor_obs         0.0813
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0386P)^2^+12.4494P] 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^)+( 0.0386P)^2^+12.4494P]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C23 H57 Cd4 I4 N4 O1 P3 Si1'
_cod_database_code               1100604