Tetrakis(4-carboxyphenyl)methane–dimethyl sulfoxide–toluene (1/4/1)
Nadia Malek; Thierry Maris; Michel Simard; James D. Wuest; Acta Crystallographica Section E 61 (2005) o518–o520; doi:10.1107/S1600536805002485

data_2205302
_publ_section_title
;
 Tetrakis(4-carboxyphenyl)methane--dimethyl sulfoxide--toluene (1/4/1)
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o518
_journal_page_last               o520
_journal_paper_doi               10.1107/S1600536805002485
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C29 H20 O8, C7 H8, 4C2 H6 O S'
_chemical_formula_moiety         'C29 H20 O8, C7 H8, 4C2 H6 O S'
_chemical_formula_sum            'C44 H52 O12 S4'
_chemical_formula_weight         901.10
_chemical_name_common
'Tetrakis(4-carboxyphenyl)methane--dimethyl sulfoxide--toluene (1/4/1)'
_chemical_name_systematic
;
4,4',4'',4'''-methanetetrayltetracarboxylic acid--dimethyl sulfoxide--toluene
(1/4/1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 123.61(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   28.723(15)
_cell_length_b                   7.269(5)
_cell_length_c                   26.824(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      21.0
_cell_measurement_theta_min      20.0
_cell_volume                     4664(5)
_computing_cell_refinement       'CAD-4 Software '
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'local Program'
_computing_molecular_graphics
'SHELXTL (Bruker, 1997) and ATOMS (Shape Software, 2002)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      225(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.067
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            32349
_diffrn_reflns_theta_full        69.86
_diffrn_reflns_theta_max         69.86
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        -3.90
_diffrn_standards_interval_time  60
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    2.360
_exptl_absorpt_correction_T_max  0.87
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'from crystal shape'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.528
_refine_ls_extinction_coef       0.00030(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4410
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0790
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.136P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1820
_refine_ls_wR_factor_ref         0.1903
_reflns_number_gt                3266
_reflns_number_total             4410
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh6355.cif
_cod_data_source_block           IV
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               2205302
_cod_database_fobs_code          2205302