Trimethylurea
Döring, Cindy; Taouss, Christina; Jones, Peter G.; Acta Crystallographica Section C 68 (2012) o108–o110; doi:10.1107/S0108270112005495

data_2018409
_publ_section_title
;
 Trimethylurea
;
_journal_coeditor_code           EG3085
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o108
_journal_page_last               o110
_journal_paper_doi               10.1107/S0108270112005495
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C4 H10 N2 O'
_chemical_formula_moiety         'C4 H10 N2 O'
_chemical_formula_sum            'C4 H10 N2 O'
_chemical_formula_weight         102.14
_chemical_name_systematic
;
Trimethylurea
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   20.5281(15)
_cell_length_b                   8.1474(3)
_cell_length_c                   9.9637(4)
_cell_measurement_reflns_used    11117
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7129
_cell_measurement_theta_min      2.6843
_cell_volume                     1666.44(15)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2011)
;
_computing_molecular_graphics    'XP (Siemens, 1994)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.1419
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0065
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            36795
_diffrn_reflns_theta_full        29.12
_diffrn_reflns_theta_max         29.12
_diffrn_reflns_theta_min         2.69
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.193
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1214
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0501P)^2^+0.5442P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0874
_reflns_number_gt                1172
_reflns_number_total             1214
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            eg3085.cif
_cod_data_source_block           I
_cod_original_cell_volume        1666.43(15)
_cod_database_code               2018409
_cod_database_fobs_code          2018409