Tris(2,6-dimethoxyphenyl)phosphine sulfide monohydrate
Hayase, S.; Erabi, T.; Wada, M.; Acta Crystallographica Section C 50 (1994) 1276–1279; doi:10.1107/S0108270193012491

data_2009988
_publ_section_title
;
 Tris(2,6-dimethoxyphenyl)phosphine sulfide monohydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1276
_journal_page_last               1279
_journal_paper_doi               10.1107/S0108270193012491
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C24 H29 O7 P S'
_chemical_formula_weight         492.52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           'Cromer (1974)'
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   17.765(3)
_cell_length_b                   17.940(2)
_cell_length_c                   15.390(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    298
_cell_measurement_theta_max      32.40
_cell_measurement_theta_min      31.95
_cell_volume                     4904.9(12)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4087
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        -2.20
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.071
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.91
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.33
_exptl_crystal_density_meas      1.37
_exptl_crystal_density_method    'flotation in a Wadon-type pycnometer'
_exptl_crystal_description       polygon
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   5.48
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2968
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          2968
_reflns_number_total             4087
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1054.cif
_cod_data_source_block           oh1054_structure_1_of_1
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-03

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4905.0(10)
_cod_original_formula_sum        'C24 H29 O7 P1 S1'
_cod_database_code               2009988