Computational Study of the Formation of Short Centrosymmetric N–H···S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles
Dey, Dhananjay; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak; Crystal Growth & Design 14 (2014) 5881–; doi:10.1021/cg501103c

data_4512115
_publ_section_title
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 Computational Study of the Formation of Short Centrosymmetric
 N--H&#x00B7;&#x00B7;&#x00B7;S Supramolecular Synthon and Related Weak
 Interactions in Crystalline 1,2,4-Triazoles
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_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5881
_journal_paper_doi               10.1021/cg501103c
_journal_volume                  14
_journal_year                    2014
_chemical_formula_sum            'C21 H14 F2 N4 O S'
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_symmetry_space_group_name_Hall  '-P 1'
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_cell_angle_gamma                70.302(2)
_cell_formula_units_Z            4
_cell_length_a                   9.6540(4)
_cell_length_b                   9.8749(5)
_cell_length_c                   21.2608(10)
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.97
_cell_measurement_theta_min      2.34
_cell_volume                     1904.47(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       25
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_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.209
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.40
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6699
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_refine_ls_shift/su_mean         0.000
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_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0585P)^2^+0.5662P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4629
_reflns_number_total             6699
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_cod_data_source_file            cg501103c_si_001.cif
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_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 4512114--4512116.cif.

The following automatic conversions were performed:

data name '_iucr_refine_instruction_details' was replaced with
'_iucr_refine_instructions_details' as specified in the replacement
file 'data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 9268 2022-04-12 08:56:07Z antanas 
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_cod_original_cell_volume        1904.47(15)
_cod_database_code               4512115