Tris(<i>O</i>-4-<i>tert</i>-butylphenyl)thiophosphate, C~30~H~39~O~3~PS
Büyükgüngör, O.; Odabaşoğlu, M.; Gümrükçüoğlu, İ. E.; Eichhorn, K.; Mattern, G.; Acta Crystallographica Section C 51 (1995) 1207–1209; doi:10.1107/S0108270194013624

data_2003607
_publ_section_title
;
 Tris(<i>O</i>-4-<i>tert</i>-butylphenyl)thiophosphate,
 C~30~H~39~O~3~PS
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1207
_journal_page_last               1209
_journal_paper_doi               10.1107/S0108270194013624
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C30 H39 O3 P1 S1'
_chemical_formula_sum            'C30 H39 O3 P S'
_chemical_formula_weight         510.64
_space_group_IT_number           161
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'R 3 -2"c'
_symmetry_space_group_name_H-M   'R 3 c :H'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   13.829(2)
_cell_length_b                   13.829(2)
_cell_length_c                   26.687(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    233(2)
_cell_measurement_theta_max      15.5
_cell_measurement_theta_min      4.5
_cell_volume                     4419.9(11)
_diffrn_measurement_device       'Syntex R3'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.028
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15172
_diffrn_reflns_theta_max         32.5
_diffrn_standards_decay_%        3.7max
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'colourless, semi-transparent'
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_description       plate-like
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.118
_refine_ls_hydrogen_treatment    'see text'
_refine_ls_number_parameters     158
_refine_ls_number_reflns         1780
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.00066F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.107
_reflns_number_observed          1644
_reflns_number_total             1780
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            sh1106.cif
_cod_data_source_block           sh1106a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.00066F^2^]' 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)+0.00066F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4419.6(13)
_cod_original_sg_symbol_H-M      'R 3 c {hexagonal axes}'
_cod_original_formula_sum        'C30 H39 O3 P1 S1'
_cod_database_code               2003607