Rock salt‒urea‒water (1/1/1) at 293 and 117K
Müller, S.; Schäfer, O.; Keller, E.; Acta Crystallographica Section C 64 (2008) m300–m304; doi:10.1107/S0108270108022427

data_2016712
_publ_section_title
;
 Rock salt--urea--water (1/1/1) at 293 and 117K
;
_journal_coeditor_code           GD3223
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m300
_journal_page_last               m304
_journal_paper_doi               10.1107/S0108270108022427
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Na Cl, C H4 N2 O, H2 O'
_chemical_formula_moiety         'Na Cl, C H4 N2 O, H2 O'
_chemical_formula_sum            'C H6 Cl N2 Na O2'
_chemical_formula_weight         136.52
_chemical_name_common            'rocksalt urea water'
_chemical_name_systematic
;
Rock salt--urea--water (1/1/1) (NaCl.CH~4~N~2~O.H~2~O)
;
_space_group_IT_number           31
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2 -2bc'
_symmetry_space_group_name_H-M   'P n 21 m'
_atom_sites_solution_hydrogens   difmap
_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                   6.4374(2)
_cell_length_b                   5.1744(2)
_cell_length_c                   17.2998(5)
_cell_measurement_reflns_used    4386
_cell_measurement_temperature    117
_cell_measurement_theta_max      34.85
_cell_measurement_theta_min      2.35
_cell_volume                     576.25(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SCHAKAL99 (Keller, 2004)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      117
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0792
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            15591
_diffrn_reflns_theta_full        35.59
_diffrn_reflns_theta_max         35.59
_diffrn_reflns_theta_min         2.35
_exptl_absorpt_coefficient_mu    0.634
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'distorted cube'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.364
_refine_ls_abs_structure_details 'Flack (1983), 1109 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         2688
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0424P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0819
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                2022
_reflns_number_total             2688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gd3223.cif
_cod_data_source_block           I_117K
_cod_original_sg_symbol_H-M      Pn21m
_cod_database_code               2016712
_cod_database_fobs_code          2016712