2-Anisyl-5-sulfonyldiphenylphosphine Oxide, Solid-State Structure Bearing Covalent Homonuclear Negative and Positive Charge-Assisted Hydrogen Bonds
Marín-García, Liliana; Peña-Hueso, Adrián; Flores-Parra, Angelina; Contreras, Rosalinda; Crystal Growth & Design 6 (2006) 969–; doi:10.1021/cg050577y

data_4504759
_publ_section_title
;
 2-Anisyl-5-sulfonyldiphenylphosphine Oxide, Solid-State Structure Bearing
 Covalent Homonuclear Negative and Positive Charge-Assisted Hydrogen Bonds
;
_journal_issue                   4
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              969
_journal_paper_doi               10.1021/cg050577y
_journal_volume                  6
_journal_year                    2006
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C19 H17 O5 P1 S1'
_chemical_formula_sum            'C19 H17 O5 P S'
_chemical_formula_weight         388.38
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2005-03-15T15:35:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                88.1460(10)
_cell_angle_beta                 72.1750(10)
_cell_angle_gamma                70.8310(10)
_cell_formula_units_Z            2
_cell_length_a                   9.0546(2)
_cell_length_b                   9.3174(2)
_cell_length_c                   11.7975(3)
_cell_measurement_reflns_used    3738
_cell_measurement_temperature    293
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_measurement_wavelength     0.71073
_cell_volume                     892.41(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius BV, 1997)'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.97
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      0.187334E-1
_diffrn_orient_matrix_UB_12      0.444928E-1
_diffrn_orient_matrix_UB_13      -0.793095E-1
_diffrn_orient_matrix_UB_21      -0.114924
_diffrn_orient_matrix_UB_22      0.739784E-1
_diffrn_orient_matrix_UB_23      0.275778E-1
_diffrn_orient_matrix_UB_31      0.399692E-1
_diffrn_orient_matrix_UB_32      0.74385E-1
_diffrn_orient_matrix_UB_33      0.303813E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6729
_diffrn_reflns_theta_full        25.245
_diffrn_reflns_theta_max         27.441
_diffrn_reflns_theta_min         3.529
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.299
_exptl_absorpt_correction_T_max  0.9764
_exptl_absorpt_correction_T_min  0.9533
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.23
_refine_diff_density_min         -0.24
_refine_diff_density_rms         0.04
_refine_ls_extinction_coef       25(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1005
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2745
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.000543
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)]
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax
 Method = Robust Weighting (Prince, 1982)
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^
 A~i~ are:
 0.666 0.414 0.419
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0525
_refine_ls_wR_factor_gt          0.0411
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                2745
_reflns_number_total             0
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            cg050577ysi20051031_045757.cif
_cod_data_source_block           publish
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_formula_sum        'C19 H17 O5 P1 S1'
_cod_database_code               4504759