3-(1<i>H</i>-Pyrrol-2-yl)-1<i>H</i>-pyrazole forms an unusual hydrogen-bonded two-dimensional (3,4)-connected net
Marriott, Katie E. R.; Kilner, Colin A.; Halcrow, Malcolm A.; Acta Crystallographica Section C 65 (2009) o506–o508; doi:10.1107/S0108270109034568

data_2017347
_publ_section_title
;
 3-(1<i>H</i>-Pyrrol-2-yl)-1<i>H</i>-pyrazole forms an unusual
 hydrogen-bonded two-dimensional (3,4)-connected net
;
_journal_coeditor_code           GG3214
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o506
_journal_page_last               o508
_journal_paper_doi               10.1107/S0108270109034568
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C7 H7 N3'
_chemical_formula_moiety         'C7 H7 N3'
_chemical_formula_sum            'C7 H7 N3'
_chemical_formula_weight         133.16
_chemical_name_systematic
;
3-(1<i>H</i>-Pyrrol-2-yl)-1<i>H</i>-pyrazole
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90
_cell_angle_beta                 111.119(9)
_cell_angle_gamma                90
_cell_formula_units_Z            8
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_cell_length_c                   10.8849(19)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.32
_cell_volume                     1378.8(4)
_computing_cell_refinement       'APEX2 (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'XSEED (Barbour, 2001)'
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_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean '120 microns'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker X8 APEX'
_diffrn_measurement_method       'rotation images'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17932
_diffrn_reflns_theta_full        28.92
_diffrn_reflns_theta_max         28.92
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
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_refine_diff_density_min         -0.177
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0551P)^2^+0.2494P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2789
_reflns_number_total             3601
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg3214.cif
_cod_data_source_block           I
_cod_original_cell_volume        1378.7(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2017347
_cod_database_fobs_code          2017347