Inclusion compounds of thiourea and peralkylated ammonium salts. III. Hydrogen-bonded host lattices built of thiourea and nitrate ions
Li, Q.; Mak, T. C. W.; Acta Crystallographica Section B 52 (1996) 989–998; doi:10.1107/S010876819600451X

data_2101625
_publ_section_title
;
 Inclusion compounds of thiourea and peralkylated ammonium salts. III.
 Hydrogen-bonded host lattices built of thiourea and nitrate ions
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              989
_journal_page_last               998
_journal_paper_doi               10.1107/S010876819600451X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C15 H42 N8 O4 S3'
_chemical_formula_weight         494.70
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
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_cell_length_a                   8.433(2)
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_cell_length_c                   34.361(7)
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_cell_measurement_temperature    291
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_diffrn_measurement_device       'Siemens R3m/V'
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_diffrn_reflns_limit_h_min       -1
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_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
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_diffrn_standards_decay_%        +-1.1
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_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
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_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~) + 0.0005|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.056
_reflns_number_observed          2475
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_cod_data_source_file            cr0511.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~) +
0.0005|F~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~) + 0.0005|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2714.0(10)
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_cod_database_code               2101625