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_2105654
_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            'C15 H40 Cl N7 O3'
_chemical_formula_weight         402.0
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 103.36(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
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_cell_length_b                   16.274(3)
_cell_length_c                   15.277(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2386.5(9)
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4475
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.186
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.119
_exptl_crystal_description       block
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.20
_refine_ls_extinction_coef       0.00057(9)
_refine_ls_extinction_method
'F~corr~ = F~c~(1 + 0.002\cF~c~^2^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     236
_refine_ls_number_reflns         2272
_refine_ls_R_factor_obs          0.060
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0001F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.065
_reflns_number_observed          2272
_reflns_number_total             4216
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            se0206.cif
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_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0001F~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~) + 0.0001F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2386.5(8)
_cod_original_formula_sum        'C15 H40 Cl1 N7 O3'
_cod_database_code               2105654