Urea–<i>N,N</i>-dimethylformamide (3/1)
Fernandes, Philippe; Florence, Alastair J.; Fabbiani, Francesca; David, William I. F.; Shankland, Kenneth; Acta Crystallographica Section E 63 (2007) o4861–o4861; doi:10.1107/S1600536807059934

data_2216716
_publ_section_title
;
 Urea--<i>N,N</i>-dimethylformamide (3/1)
;
_journal_coeditor_code           PK2065
_journal_date_accepted           2007-11-16
_journal_date_recd_electronic    2007-11-06
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4861
_journal_page_last               o4861
_journal_paper_category          QO
_journal_paper_doi               10.1107/S1600536807059934
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '3C H4 N2 O, C3 H7 N O'
_chemical_formula_moiety         'C3 H7 N O, 3(C H4 N2 O)'
_chemical_formula_sum            'C6 H19 N7 O4'
_chemical_formula_weight         253.26
_chemical_name_common            'Urea DMF solvate (3/1)'
_chemical_name_systematic
;
Urea N,N-dimethylformamide (3/1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_cell_angle_alpha                65.61(4)
_cell_angle_beta                 79.43(2)
_cell_angle_gamma                70.76(2)
_cell_formula_units_Z            2
_cell_length_a                   7.5246(13)
_cell_length_b                   9.866(4)
_cell_length_c                   10.821(4)
_cell_measurement_reflns_used    6184
_cell_measurement_temperature    150
_cell_measurement_theta_max      29
_cell_measurement_theta_min      3
_cell_volume                     689.7(5)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED'
_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      150
_diffrn_detector_area_resol_mean 15.9745
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.897
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14479
_diffrn_reflns_theta_full        26.33
_diffrn_reflns_theta_max         28.62
_diffrn_reflns_theta_min         2.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2006). Empirical
absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm (Oxford Diffraction,
2006).
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       block
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_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     None
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3177
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0388
_refine_ls_shift/su_max          0.000236
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick
 w=1/[\s^2^(F^2^) + ( 0.06P)^2^ + 0.11P]
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1047
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                2407
_reflns_number_total             3177
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2065.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               2216716
_cod_database_fobs_code          2216716