Dimorphism in Actinide Phosphides: Tetrakis[bis(2-dimethylphosphinoethyl)phosphido]thorium(IV)
Coles, S. J.; Edwards, P. G.; Hursthouse, M. B.; Read, P. W.; Acta Crystallographica Section C 51 (1995) 1060–1063; doi:10.1107/S0108270194011790

data_2003569
_publ_section_title
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 Dimorphism in Actinide Phosphides:
 Tetrakis[bis(2-dimethylphosphinoethyl)phosphido]thorium(IV)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1060
_journal_page_last               1063
_journal_paper_doi               10.1107/S0108270194011790
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C32 H80 P12 Th'
_chemical_formula_weight         1068.64
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 104.93(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.919(5)
_cell_length_b                   10.307(9)
_cell_length_c                   16.23(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    120
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.08
_cell_volume                     2573(4)
_diffrn_measurement_device       'Enraf-Nonius Fast Area'
_diffrn_measurement_method       MADNES
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0754
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10577
_diffrn_reflns_theta_max         24.93
_exptl_absorpt_coefficient_mu    3.290
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   'refdelf (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.515
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     380
_refine_ls_number_reflns         6676
_refine_ls_R_factor_obs          0.0447
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F~o~^2^)+(0.0448P)^2^] where P = [max(F~o~^2^,0)+2(F~c~^2^)]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1026
_reflns_number_observed          3278
_reflns_number_total             6696
_reflns_observed_criterion       'F~o~ > 4\s(F~o~)'
_cod_data_source_file            jz1000.cif
_cod_data_source_block           jz1000a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~^2^)+(0.0448P)^2^]
where P = [max(F~o~^2^,0)+2(F~c~^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^(F~o~^2^)+(0.0448P)^2^] where P =
[max(F~o~^2^,0)+2(F~c~^2^)]/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2574(3)
_cod_original_sg_symbol_Hall     'P 2y1'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2003569