Valine sulfonamidecinnamic acid asymmetric crystal reactions.
Wheeler, Kraig A.; Malehorn, Steven H.; Egan, Annie E.; Chemical communications (Cambridge, England) 48 (2012) 519–521; doi:10.1039/c1cc15068e

data_7112526
_publ_section_title
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 Valine sulfonamidecinnamic acid asymmetric crystal reactions.
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_journal_issue                   4
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              519
_journal_page_last               521
_journal_paper_doi               10.1039/c1cc15068e
_journal_volume                  48
_journal_year                    2012
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C14 H17 N O6 S'
_chemical_formula_sum            'C14 H17 N O6 S'
_chemical_formula_weight         327.35
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_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_creation_method           SHELXL-97
_cell_angle_alpha                83.617(1)
_cell_angle_beta                 77.774(2)
_cell_angle_gamma                88.744(2)
_cell_formula_units_Z            2
_cell_length_a                   7.9008(2)
_cell_length_b                   8.0121(2)
_cell_length_c                   11.8061(3)
_cell_measurement_reflns_used    7614
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      67.57
_cell_measurement_theta_min      3.36
_cell_volume                     725.87(3)
_computing_cell_refinement       APEX2
_computing_data_reduction
;
SAINT (Bruker, 2009) and XPREP (Bruker, 2009)
;
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
_computing_publication_material  'XSEED (Barbour, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4857
_diffrn_reflns_theta_full        67.88
_diffrn_reflns_theta_max         67.94
_diffrn_reflns_theta_min         3.85
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_T_max  0.6908
_exptl_absorpt_correction_T_min  0.4076
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Bruker, 2009)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'transparent rhomboid'
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.326
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.54(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     410
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0423
_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^)+(0.0573P)^2^+0.8238P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                4664
_reflns_number_total             4857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc15068e.txt
_cod_data_source_block           twin5-kaw73_DVal(unreacted)_838811
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
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_cod_database_code               7112526