Monoclinic nanoporous crystal structures for l-valyl‒l-alanine acetonitrile solvate hydrate and l-valyl‒l-serine trifluoroethanol solvate
Görbitz, Carl Henrik; CrystEngComm 7 (2005) 670–; doi:10.1039/b513055g

data_7238133
_publ_section_title
;
 Monoclinic nanoporous crystal structures for l-valyl--l-alanine
 acetonitrile solvate hydrate and l-valyl--l-serine trifluoroethanol
 solvate
;
_journal_issue                   111
_journal_name_full               CrystEngComm
_journal_page_first              670
_journal_paper_doi               10.1039/b513055g
_journal_volume                  7
_journal_year                    2005
_chemical_absolute_configuration 'known for the purchased material'
_chemical_formula_sum            'C8.28 H16 F0.85 N2 O4.13'
_chemical_formula_weight         225.91
_chemical_name_common            'L-Valyl-L-serine trifluoroethanol solvate'
_chemical_name_systematic
;
L-Valyl-L-serine trifluoroethanol solvate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 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                 116.172(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   14.0668(13)
_cell_length_b                   9.8053(10)
_cell_length_c                   14.1915(14)
_cell_measurement_reflns_used    4235
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      26.3
_cell_measurement_theta_min      1.6
_cell_volume                     1756.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXTL (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      105(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens SMART CCD diffractometer'
_diffrn_measurement_method
'Sets of exposures each taken over 0.3\% \w rotation'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10658
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.60
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             723
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0601
_refine_ls_R_factor_gt           0.0455
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.5685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1135
_refine_ls_wR_factor_ref         0.1213
_reflns_number_gt                3233
_reflns_number_total             3807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b513055g.txt
_cod_data_source_block           VS-tfe
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7238133