Hydrogen-Bonded Urea–Anion Host Lattices. 6. New Inclusion Compounds of Urea with Tetra-<i>n</i>-propylammonium Halides
Li, Q.; Mak, T. C. W.; Acta Crystallographica Section B 54 (1998) 180–192; doi:10.1107/S0108768196014498

data_2105653
_publ_section_title
;
 Hydrogen-Bonded Urea--Anion Host Lattices. 6. New Inclusion Compounds of
 Urea with Tetra-<i>n</i>-propylammonium Halides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              180
_journal_page_last               192
_journal_paper_doi               10.1107/S0108768196014498
_journal_volume                  54
_journal_year                    1998
_chemical_formula_sum            'C14 H36 Cl N5 O2'
_chemical_formula_weight         341.9
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 108.82(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.839(2)
_cell_length_b                   15.160(3)
_cell_length_c                   14.583(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2058.9(8)
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4987
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.199
_exptl_absorpt_correction_T_max  0.834
_exptl_absorpt_correction_T_min  0.772
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       block
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       0.000650(10)
_refine_ls_extinction_method
'F~corr~ = F~c~(1 + 0.002\cF~c~^2^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.47
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1770
_refine_ls_R_factor_obs          0.058
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0005F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.069
_reflns_number_observed          1770
_reflns_number_total             4722
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            se0206.cif
_cod_data_source_block           se0206b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0005F~o~^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.0005F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2059.0(10)
_cod_original_formula_sum        'C14 H36 Cl1 N5 O2'
_cod_database_code               2105653