Invariom-model refinement of <small>L</small>-valinol
Dittrich, Birger; Munshi, Parthapratim; Spackman, Mark A.; Acta Crystallographica Section C 62 (2006) o633–o635; doi:10.1107/S0108270106037358

data_2015645
_publ_section_title
;
 Invariom-model refinement of <small>L</small>-valinol
;
_journal_coeditor_code           GZ3028
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o633
_journal_page_last               o635
_journal_paper_doi               10.1107/S0108270106037358
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C5 H13 N O'
_chemical_formula_moiety         'C5 H13 N O'
_chemical_formula_sum            'C5 H13 N O'
_chemical_formula_weight         103.165
_chemical_melting_point          32
_chemical_name_common            L-Valinol
_chemical_name_systematic        (S)-(+)-2-Amino-3-methylbutan-1-ol
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   4.8154(9)
_cell_length_b                   8.518(5)
_cell_length_c                   15.624(5)
_cell_measurement_reflns_used    23916
_cell_measurement_temperature    100
_cell_measurement_theta_max      40.14
_cell_measurement_theta_min      2.7206
_cell_volume                     640.9(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'enCIFer (Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'XD (Korits\'anszky <i>et al.</i>,  2003)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0009
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37777
_diffrn_reflns_theta_full        45.0
_diffrn_reflns_theta_max         40.13
_diffrn_reflns_theta_min         2.720
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       spherical
_exptl_crystal_F_000             232.0
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.59
_exptl_crystal_size_min          0.59
_refine_diff_density_max         0.298
_refine_diff_density_min         -0.129
_refine_ls_abs_structure_details '(Dittrich <i>et al.</i>,  2006)'
_refine_ls_abs_structure_Flack   0.0(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.7095
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         3015
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
calc w1 = 1/[\s^2^(Fo)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0176
_reflns_number_gt                3015
_reflns_number_total             4056
_reflns_threshold_expression     F>2\s(F)
_cod_data_source_file            gz3028.cif
_cod_data_source_block           I
_cod_original_cell_volume        640.9(5)
_cod_database_code               2015645
_cod_database_fobs_code          2015645