[^2^H~3~]Sarcosine
Trzebiatowska-Gusowska, Monika; Gagor, Anna; Acta Crystallographica Section E 63 (2007) o4694–o4694; doi:10.1107/S1600536807057443

data_2216860
_publ_section_title
;
 [^2^H~3~]Sarcosine
;
_journal_coeditor_code           ZL2085
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4694
_journal_page_last               o4694
_journal_paper_doi               10.1107/S1600536807057443
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C3 H4 D3 N O2'
_chemical_formula_moiety         'C3 H4 D3 N O2'
_chemical_formula_sum            'C3 H4 D3 N O2'
_chemical_formula_weight         92.11
_chemical_name_common            '[^2^H~3~]Sarcosine'
_chemical_name_systematic
;
methyl[^2^H~3~]ammoniobenzoate
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7998(13)
_cell_length_b                   7.9208(16)
_cell_length_c                   8.5874(18)
_cell_measurement_reflns_used    734
_cell_measurement_temperature    286(2)
_cell_measurement_theta_max      29.41
_cell_measurement_theta_min      3.82
_cell_volume                     462.52(16)
_computing_cell_refinement       'CrysAlis (Mayer, 2006)'
_computing_data_collection       'CrysAlis (Mayer, 2006)'
_computing_data_reduction        'CrysAlis (Mayer, 2006)'
_computing_molecular_graphics    'Diamond (Brandenburg, 2005)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      286(2)
_diffrn_detector_area_resol_mean '1024x1024 with blocks 2x2, 33.133pixel/mm'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type
'Kuma KM-4 diffractometer with CCD area detector'
_diffrn_measurement_method       \w-scan
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0213
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5729
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         29.41
_diffrn_reflns_theta_min         3.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.123
_refine_diff_density_min         -0.131
_refine_ls_extinction_coef       0.077(15)
_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   0.960
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     77
_refine_ls_number_reflns         734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.960
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0530P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0686
_refine_ls_wR_factor_ref         0.0745
_reflns_number_gt                608
_reflns_number_total             734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zl2085.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Removing duplicate rows from the ATOM_TYPE loop.

 Antanas Vaitkus,
 2018-08-07
;
_cod_database_code               2216860
_cod_database_fobs_code          2216860