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_2105655
_publ_section_title
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 Hydrogen-Bonded Urea--Anion Host Lattices. 6. New Inclusion Compounds of
 Urea with Tetra-<i>n</i>-propylammonium Halides
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_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 H42 Br N7 O4'
_chemical_formula_weight         464.5
_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_type_scat_source           IntTabIV
_cell_angle_alpha                88.01(3)
_cell_angle_beta                 75.02(3)
_cell_angle_gamma                66.72(3)
_cell_formula_units_Z            2
_cell_length_a                   8.857(2)
_cell_length_b                   10.639(2)
_cell_length_c                   15.115(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1260.2(6)
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.040
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6089
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.661
_exptl_absorpt_correction_T_max  0.866
_exptl_absorpt_correction_T_min  0.760
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.58
_refine_diff_density_max         0.39
_refine_diff_density_min         -0.57
_refine_ls_extinction_coef       0.0081(2)
_refine_ls_extinction_method
'F~corr~ = F~c~(1 + 0.002\cF~c~^2^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   1.71
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2694
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.005
_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         0.075
_reflns_number_observed          2694
_reflns_number_total             5775
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            se0206.cif
_cod_data_source_block           se0206d
_cod_depositor_comments
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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        1260.2(4)
_cod_original_formula_sum        'C15 H42 Br1 N7 O4'
_cod_database_code               2105655