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_2105652
_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            'C31 H90 F2 N16 O10'
_chemical_formula_weight         885.2
_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
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_cell_angle_beta                 92.31(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
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_cell_length_b                   16.301(3)
_cell_length_c                   37.004(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     5159.2(18)
_diffrn_measurement_device       'Siemens R3m/V'
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_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            8753
_diffrn_reflns_theta_max         23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 97
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   'psi-scan (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_description       block
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.54
_exptl_crystal_size_min          0.48
_refine_diff_density_max         1.11
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_refine_ls_extinction_coef       0.00033(8)
_refine_ls_extinction_method
'F~corr~ = F~c~(1 + 0.002\cF~c~^2^/sin2\q)^-1/4^'
_refine_ls_goodness_of_fit_obs   2.05
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     533
_refine_ls_number_reflns         3945
_refine_ls_R_factor_obs          0.075
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0003F~o~^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.075
_reflns_number_observed          3945
_reflns_number_total             8141
_reflns_observed_criterion       F~o~>4\s(F~o~)
_cod_data_source_file            se0206.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0003F~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~) + 0.0003F~o~^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        5159(3)
_cod_database_code               2105652