Structures of pyrazole derivatives. III. 5-Amino-4-cyano-1-phenylpyrazole
Zukerman-Schpector, J.; Barreiro, E.J.; Freitas, A.C.C.; Acta Crystallographica Section C 50 (1994) 2095–2096; doi:10.1107/S0108270193014556

data_2010311
_publ_section_title
;
 Structures of pyrazole derivatives. III.
 5-Amino-4-cyano-1-phenylpyrazole
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2095
_journal_page_last               2096
_journal_paper_doi               10.1107/S0108270193014556
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H8 N4'
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_cell_length_c                   12.194(2)
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_cell_measurement_theta_min      7
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_diffrn_reflns_limit_h_max       11
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_diffrn_reflns_limit_k_max       9
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_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        +-0.9
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_exptl_absorpt_coefficient_mu    0.08
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.33
_refine_ls_hydrogen_treatment    'one overall U~iso~ = 0.091(5)\%A^2^'
_refine_ls_number_parameters     128
_refine_ls_number_reflns         705
_refine_ls_R_factor_obs          0.0429
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w=1/[\s^2^(|F~o~| + 0.0003|F~o~|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0434
_reflns_number_observed          705
_reflns_number_total             1318
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            li1085.cif
_cod_data_source_block           li1085_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        934.3(7)
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