Identification of the <i>N</i>-Alkylation Product of 3-(2-Pyrrolyl)pyridazine
Jones, R. A.; Powell, A. K.; Whitmore, A. P.; Acta Crystallographica Section C 52 (1996) 1002–1003; doi:10.1107/S0108270195015307

data_2004809
_publ_section_title
;
 Identification of the <i>N</i>-Alkylation Product of
 3-(2-Pyrrolyl)pyridazine
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1002
_journal_page_last               1003
_journal_paper_doi               10.1107/S0108270195015307
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C10 H12 N3 , B F4'
_chemical_formula_sum            'C10 H12 B F4 N3'
_chemical_formula_weight         261.0
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           'SHELXTL-Plus (Sheldrick, 1991)'
_cell_angle_alpha                90
_cell_angle_beta                 105.85(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.232(2)
_cell_length_b                   11.599(3)
_cell_length_c                   12.996(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    295
_cell_measurement_theta_max      15
_cell_measurement_theta_min      5
_cell_volume                     1193.7(6)
_diffrn_measurement_device       'Siemens R3m/V'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            2392
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
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_exptl_crystal_description       prism
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_refine_diff_density_max         0.34
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.17
_refine_ls_hydrogen_treatment
'H atoms located by difference synthesis and refined isotropically'
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1615
_refine_ls_R_factor_obs          0.061
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0070F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.105
_reflns_number_observed          1615
_reflns_number_total             2108
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            pt1023.cif
_cod_data_source_block           pt1023a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.0070F^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)+0.0070F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1193.8
_cod_original_sg_symbol_H-M      'P 21/c'
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