Low-temperature crystal structure of 4-chloro-1<i>H</i>-pyrazole
Rue, Kelly; Raptis, Raphael G.; Acta Crystallographica Section E 77 (2021) 1–0; doi:10.1107/S2056989021008604

data_2243903
_publ_section_title
;
 Low-temperature crystal structure of 4-chloro-1<i>H</i>-pyrazole
;
_journal_coeditor_code           ZL5013
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1
_journal_page_last               0
_journal_paper_doi               10.1107/S2056989021008604
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C3 H3 Cl N2'
_chemical_formula_moiety         'C3 H3 Cl N2'
_chemical_formula_sum            'C3 H3 Cl N2'
_chemical_formula_weight         102.52
_chemical_name_systematic        4-Chloro-1<i>H</i>-pyrazole
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
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_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2019)
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APEX3 (Bruker, 2020)
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CrysAlisPro (Rigaku OD, 2019)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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SHELXL2018/3 (Sheldrick, 2015)
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_computing_structure_solution
;
SHELXS  (Sheldrick, 2008)
;
_diffrn_ambient_temperature      170.0
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_diffrn_measurement_device       'abstract diffractometer'
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_diffrn_reflns_limit_k_min       -23
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_diffrn_reflns_limit_l_min       -6
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.995
_diffrn_reflns_theta_min         2.309
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2019)
;
_exptl_crystal_colour            'clear colourless'
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_exptl_crystal_description       'rect. Prism'
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_exptl_crystal_size_mid          0.137
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_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0327
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+0.5547P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0919
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_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
_cod_original_cell_volume        1312.13(14)
_cod_database_code               2243903
_shelx_estimated_absorpt_t_min   0.828
_shelx_estimated_absorpt_t_max   0.949
_shelx_hkl_checksum              51703
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