Urea‒<i>N,N</i>-dimethylacetamide (1/1)
Fernandes, Philippe; Florence, Alastair J.; Fabbiani, Francesca; David, William I. F.; Shankland, Kenneth; Acta Crystallographica Section E 64 (2008) o355–o355; doi:10.1107/S1600536807067232

data_2217502
_publ_section_title
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 Urea--<i>N,N</i>-dimethylacetamide (1/1)
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_journal_coeditor_code           GA2020
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o355
_journal_page_last               o355
_journal_paper_doi               10.1107/S1600536807067232
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C4 H9 N O, C H4 N2 O'
_chemical_formula_moiety         'C4 H9 N O, C H4 N2 O'
_chemical_formula_sum            'C5 H13 N3 O2'
_chemical_formula_weight         147.18
_chemical_melting_point          406
_chemical_name_common            urea--dimethylacetamide
_chemical_name_systematic
;
Diaminomethanal--N,N-dimethylacetamide solvate (1:1)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 119.450(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2770(3)
_cell_length_b                   17.5394(9)
_cell_length_c                   7.3789(4)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    120
_cell_measurement_theta_max      27
_cell_measurement_theta_min      3
_cell_volume                     820.11(7)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,  2006)'
_computing_publication_material
'enCIFer (Allen <i>et al.</i>,  2004) and publCIF (Westrip, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1994)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            5338
_diffrn_reflns_theta_full        25.669
_diffrn_reflns_theta_max         27.602
_diffrn_reflns_theta_min         3.418
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.8848
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     63
_refine_ls_number_reflns         939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0500
_refine_ls_shift/su_max          0.000129
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.07P)^2^]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1496
_refine_ls_wR_factor_gt          0.1380
_refine_ls_wR_factor_ref         0.1496
_reflns_number_gt                552
_reflns_number_total             941
_reflns_threshold_expression     I>2.0\s(I)
_cod_data_source_file            ga2020.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'geom + difmap' was changed to
'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2217502
_cod_database_fobs_code          2217502